| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 13 | No |
Popular Name: Menadione Menadione
Find On: PubMed — Wikipedia — Google
CAS Numbers: 21715-15-1 , 57414-02-5 , 58-27-5 , [58-27-5]
"2-Methyl-1,4-naphthoquinone, 98%"
03AAE1E9-B215-45AF-976C-91E61894A467
1,4-Dihydro-2-methylnaphthalene-1,4-dione
1,4-naphthalenedione, 2-methyl-
1,4-Naphthalenedione, 2-methyl-, radical ion(1-)
1-(3-Dimethylamino-2-methylpropyl)-4,5-dihydro-2,3:6,7-dibenzazepine
10,11 Dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine
10,11-Dihydro-5-(3-dimethylamino-2-methylpropyl)-5H-dibenz(b,f)azepine
10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine
2'-Metil-3'-dimetilamino-propil-5-iminodibenzile
2'-Metil-3'-dimetilamino-propil-5-iminodibenzile [Italian]
2-methyl-1,4-dihydronaphthalene-1,4-dione
2-Methyl-1,4-naftochinon [Czech]
2-Methyl-1,4-naphthochinon [German]
2-Methyl-1,4-naphthochinon; 2-methyl-1,4-naphthalenedione
2-methyl-1,4-naphthoquinone, 5
2-Methyl-1,4-naphthoquinone, 98%
2-Methyl-1,4-Naphthoquinone; (Vitamin K3, Menadione)
2-Methyl-1,4-naphthoquinone; 58-27-5; C05377; Menadione; Vitamin K3
2-METHYL-1,4-NAPHTHOQUINONE; [58-27-5]
3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
3589-21-7 (mono-hydrochloride)
5-(3-(Dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine
5-(gamma-Dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine
5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine
5-20-08-00099 (Beilstein Handbook Reference)
5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine
58-27-5; D02335; Kappaxin (TN); Menadione (USP)
58-27-5; Menadione; Prestwick_313
5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-
5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, (+)-
5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, (-)-
5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-
5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-
5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-, (+)-
5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-, (-)-
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (+)-
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (+)- (9CI)
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (-)- (9CI)
5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,.beta.-trimethyl-
BENZOYL CHLORIDE,2,5-DIHYDROXY-
CHEBI:46306; CHEBI:6747; CHEBI:27304
InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H
LS-95653; Methylnaphthoquinone; Naphthoquinone, methyl-
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.04 | 5.73 | -6.36 | 0 | 2 | 0 | 34 | 172.183 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 104-107? | Alfa-Aesar |
| Melting_Point | 104-107° | Alfa-Aesar |
| Mp [°C] | 105 - 108 | Acros Organics |
| MP | 105-107 °C(lit.) | Indofine |
| MP | 107 | TCI |
| ALOGPS_SOLUBILITY | 5.04e-01 g/l | DrugBank-nutriceuticals |
| Purity | 98% | Fluorochem |
| UniProt Database Links | AB4C_ARATH; ALDO1_ARATH; ALDO2_ARATH; AOXA_CAVPO; AOXA_HUMAN; AOXA_RABIT; AOXA_RAT; AOXC_MOUSE; CBR1_BOVIN; CBR1_HUMAN; CBR1_MACFA; CBR1_MOUSE; CBR1_PIG; CBR1_PONAB; CBR1_RABIT; CBR1_RAT; CBR3_HUMAN; CBR3_MOUSE; COFC_MYCS2; CPRC1_CANPA; CPRC2_CANPA; DCPS_ | ChEBI |
| Target | DNA/RNA Synthesis,phosphatase | Selleck Chemicals |
| Patent Database Links | EP1630157; EP1793001; EP1870105; EP1889613; EP1946752; EP1983044; GB2314773; US2002001832; US2003013772; US2003044885; US2003120095; US2005032796; US2005033027; US2005049313; US2005085555; US2005176778; US2006036098; US2006111303; US2006135822; US20062586 | ChEBI |
| H phrase | H317: May cause an allergic skin reaction | Acros Organics |
| H phrase | H317: May cause an allergic skin reaction; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| Target | Others | Selleck Chemicals |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear | Acros Organics |
| Therapy | prothrombogenic agent | SMDC Pharmakon |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact. | Acros Organics |
| S phrase | S24: Avoid contact with skin. | Acros Organics |
| S phrase | S24: Avoid contact with skin.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Target | Sodium-dependent dopamine transporter(Q01959)&Heat shock protein beta-1(P04792)&Protein kinase C beta type(P05771)&Complement C1r subcomponent(P00736)&Cyclic AMP-responsive element-binding protein 1(P16220) | Herbal Ingredients Targets |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| I23O1-1-E | Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1100 | 0.64 | Binding ≤ 10μM |
| MPIP2-1-E | Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3380 | 0.59 | Binding ≤ 10μM |
| ADO-2-E | Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 190 | 0.72 | ADME/T ≤ 10μM |
| Z80800-2-O | MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #2 Of 2), Other | Other | 6200 | 0.56 | Functional ≤ 10μM |
| Z81034-3-O | A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other | Other | 2600 | 0.60 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 3700 | 0.58 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| I23O1_HUMAN | P14902 | Indoleamine 2,3-dioxygenase, Human | 1000 | 0.65 | Binding ≤ 1μM |
| MPIP2_HUMAN | P30305 | Dual Specificity Phosphatase Cdc25B, Human | 3380 | 0.59 | Binding ≤ 10μM |
| I23O1_HUMAN | P14902 | Indoleamine 2,3-dioxygenase, Human | 1000 | 0.65 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 2600 | 0.60 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 3700 | 0.58 | Functional ≤ 10μM |
| Z80800 | Z80800 | MIA PaCa-2 (Pancreatic Carcinoma Cells) | 6200 | 0.56 | Functional ≤ 10μM |
| ADO_HUMAN | Q06278 | Aldehyde Oxidase, Human | 200 | 0.72 | ADME/T ≤ 10μM |
| ADO_RABIT | P80456 | Aldehyde Oxidase, Rabit | 2000 | 0.61 | ADME/T ≤ 10μM |
| ADO_MOUSE | O54754 | Aldehyde Oxidase, Mouse | 150 | 0.73 | ADME/T ≤ 10μM |
| ADO_RAT | Q9Z0U5 | Aldehyde Oxidase, Rat | 190 | 0.72 | ADME/T ≤ 10μM |
| ADO_MACFA | Q5FB27 | Aldehyde Oxidase, Macfa | 110 | 0.75 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin B2 mediated events | |
| Tryptophan catabolism | |
| Vitamins B6 activation to pyridoxal phosphate |
