| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2008 | 6 | No |
Popular Name: 2-amino-2-thiazoline hydrochloride 2-amino-2-thiazoline hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1779-81-3 , 3882-98-2 , N/A , [3882-98-2]
2-Amino-2-thiazolinehydrochloride
2-Amino-4,5-dihydro-1,3-thiazole
2-Aminothiazoline hydrochloride
2-Thiazolamine, 4,5-dihydro- (9CI)
4,5-dihydro-1,3-thiazol-2-amine
4,5-dihydro-1,3-thiazol-2-amine 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) | 0.02 | 0.66 | -27.86 | 3 | 2 | 1 | 40 | 103.17 | 0 | ↓ |
| Ref Reference (pH 7) | 0.15 | 0.57 | -27.91 | 3 | 2 | 1 | 38 | 103.17 | 0 | ↓ |
| Hi High (pH 8-9.5) | 0.15 | 0.57 | -7.03 | 2 | 2 | 0 | 36 | 102.162 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.22e+01 g/l | DrugBank-experimental |
| MP | 200 | TCI |
| MP | 200 - 202 | Enamine Building Blocks |
| MP | 200...202 | Enamine Building Blocks |
| MP | 200° | Oakwood Chemical |
| MP | 204-205° | Matrix Scientific |
| BP [°C] | 221.8 | Acros Organics |
| Mp [°C] | 77 - 81 | Acros Organics |
| Melting_Point | 77-82? | Alfa-Aesar |
| Melting_Point | 77-82° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | Matrix Scientific |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| Warnings | Irritant | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | 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 protective gloves/protective clothing/eye | Acros Organics |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| PUBCHEM_PATENT_ID | US4886800 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-3-E | Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic | Eukaryotes | 410 | 1.49 | Binding ≤ 10μM |
| NOS2-2-E | Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic | Eukaryotes | 900 | 1.41 | Binding ≤ 10μM |
| NOS3-5-E | Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic | Eukaryotes | 1100 | 1.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 900 | 1.41 | Binding ≤ 1μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 410 | 1.49 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 900 | 1.41 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 1800 | 1.34 | Binding ≤ 10μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 1100 | 1.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| eNOS activation | |
| Nitric oxide stimulates guanylate cyclase | |
| NOSIP mediated eNOS trafficking | |
| NOSTRIN mediated eNOS trafficking | |
| Phagosomal maturation (early endosomal stage) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFR2 mediated vascular permeability |
