2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride

• ChemBase ID: 282297
• Molecular Formular: C6H10ClN3OS
• Molecular Mass: 207.6811
• Monoisotopic Mass: 207.02331064
• SMILES: c1(c(nc(s1)CN)C)C(=O)N.Cl
• Canonical SMILES: NCc1nc(c(s1)C(=O)N)C.Cl
• InChI: InChI=1S/C6H9N3OS.ClH/c1-3-5(6(8)10)11-4(2-7)9-3;/h2,7H2,1H3,(H2,8,10);1H
• InChIKey: QOKOOKXKCJYMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride
• Synonyms: 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD17977183
• PubChem SID: 180667828
• PubChem CID: 50988141

CALCULATED PROPERTIES

• Acid pKa: 12.830954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.970876
• LogD (pH = 7.4): -1.3785146
• Log P: -1.0545766
• Molar Refractivity: 42.5208 cm^3
• Polarizability: 16.16143 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.246

Product Information

• Purity: 95%