4-(aminomethyl)-1,3-thiazol-2-amine dihydrochloride

• ChemBase ID: 271090
• Molecular Formular: C4H9Cl2N3S
• Molecular Mass: 202.10536
• Monoisotopic Mass: 200.98942366
• SMILES: n1c(scc1CN)N.Cl.Cl
• Canonical SMILES: NCc1csc(n1)N.Cl.Cl
• InChI: InChI=1S/C4H7N3S.2ClH/c5-1-3-2-8-4(6)7-3;;/h2H,1,5H2,(H2,6,7);2*1H
• InChIKey: OKEWDBTVHPZPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1,3-thiazol-2-amine dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-1,3-thiazol-2-amine dihydrochloride
• Synonyms: 4-(aminomethyl)-1,3-thiazol-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD13186148
• PubChem SID: 164327000
• PubChem CID: 54592573

CALCULATED PROPERTIES

• Acid pKa: 16.675224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9259808
• LogD (pH = 7.4): -1.2813808
• Log P: -0.30539703
• Molar Refractivity: 33.3913 cm^3
• Polarizability: 12.632956 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.819

Product Information

• Purity: 95%