| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 6 | Yes |
Popular Name: 1,4-Diaminobutane dihydrochloride 1,4-Diaminobutane dihydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 110-60-1 , 2747-92-4 , 333-93-7 , N/A , [110-60-1] , [333-93-7]
1,4-Butanediamine dihydrochloride
1,4-butanediamine; 1,4-diaminobutane; 110-60-1; diaminobutane; putrescine; tetramethylenediamine
1,4-Diaminobutane dihydrochloride, 99%
1,4-Diaminobutane dihydrochloride, 99+%
1,4-Diaminobutane hydrochloride
1,4-DIAMINOBUTANE-15N2 DIHYDROCHLORIDE
1,4-DIAMINOBUTANE-15N2DIHYDROCHLORIDE
butane-1,4-diaminium; putrescine; putrescinium dication; putrescinium(2+)
CHEBI:45092; CHEBI:14972; CHEBI:8650; CHEBI:26405
DIAMINOBUTANEDIHYDROCHLORIDE 14-,
Putrescine Dihydrochloride [333-93-7]; (1,4-Diaminobutane hydrochloride)
| 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) | -1.54 | -1.56 | -97.63 | 6 | 2 | 2 | 55 | 90.17 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 158 - 160 | Acros Organics |
| Boiling_Point | 158-160? | Alfa-Aesar |
| Boiling_Point | 158-160° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 2.36e+02 g/l | DrugBank-experimental |
| MP | 25 - 28 | Enamine Building Blocks |
| Melting_Point | 25-28? | Alfa-Aesar |
| Melting_Point | 25-28° | Alfa-Aesar |
| MP | 25...28 | Enamine Building Blocks |
| Mp [°C] | 27 | Acros Organics |
| Mp [°C] | 280 | Acros Organics |
| M.P | 280 °C | Indofine |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| UniProt Database Links | ABDH_CITK8; ABDH_ECO24; ABDH_ECO27; ABDH_ECO45; ABDH_ECO55; ABDH_ECO57; ABDH_ECO5E; ABDH_ECO81; ABDH_ECO8A; ABDH_ECOBW; ABDH_ECODH; ABDH_ECOHS; ABDH_ECOK1; ABDH_ECOL5; ABDH_ECOL6; ABDH_ECOLC; ABDH_ECOLI; ABDH_ECOLU; ABDH_ECOSE; ABDH_ECOSM; ABDH_ECOUT; ABD | ChEBI |
| Target | Arachidonate 5-lipoxygenase(P09917)&Amine oxidase [flavin-containing] A(P21397)&Amine oxidase [flavin-containing] B(P27338)&Prostaglandin G/H synthase 2(P35354)&T-lymphocyte activation antigen CD86(P42081)&Ecto-NOX disulfide-thiol exchanger 2(Q16206)&Calc | Herbal Ingredients Targets |
| Hazard | C: Corrosive | Acros Organics |
| Melting_Point | ca 280? dec. | Alfa-Aesar |
| Melting_Point | ca 280° dec. | Alfa-Aesar |
| Patent Database Links | EP1085011; EP1243333; EP1369134; EP1422218; EP1498478; EP1574217; EP1609462; EP1649857; EP1704878; EP1754712; EP1935434; EP1938843; EP1983044; EP1985309; US2003187276; US2004097399; US2005085630; US2005130949; US2005171126; US2005175543; US2005245615; US2 | ChEBI |
| SOLUBILITY | H2O: 100 mg/mL | Indofine |
| H phrase | H312: Harmful in contact with skin | Acros Organics |
| H phrase | H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage; H332: Harmful if inhaled | Acros Organics |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| Therapy | ornithine decarboxylase inhibitor, cell growth factor | SMDC MicroSource |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| Notes | Plant tissue culture tested | Apollo Scientific Bioactives |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_1211; REACT_14788; REACT_1548 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| S phrase | 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 |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-6-O | T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other | Other | 7400 | 1.20 | Functional ≤ 10μM |
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 1280 | 1.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1280 | 1.37 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 7400 | 1.20 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Agmatine biosynthesis |
|
| Interconversion of polyamines | |
| Metabolism of polyamines |
|
| Polyamines are oxidized to amines, aldehydes and H2O2 by PAOs |
No pre-computed analogs available. Try a structural similarity search.