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

• ChemBase ID: 272319
• Molecular Formular: C5H11Cl2N3S
• Molecular Mass: 216.13194
• Monoisotopic Mass: 215.00507373
• SMILES: n1c(scc1CN)NC.Cl.Cl
• Canonical SMILES: CNc1scc(n1)CN.Cl.Cl
• InChI: InChI=1S/C5H9N3S.2ClH/c1-7-5-8-4(2-6)3-9-5;;/h3H,2,6H2,1H3,(H,7,8);2*1H
• InChIKey: XNCAVSMDBFEXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380647
• PubChem SID: 164328229
• PubChem CID: 50988374

CALCULATED PROPERTIES

• Acid pKa: 16.689001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.621897
• LogD (pH = 7.4): -0.9767489
• Log P: -0.003692945
• Molar Refractivity: 38.8847 cm^3
• Polarizability: 14.462598 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%