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

• ChemBase ID: 270928
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(c(nc(s1)CN)C)C(=O)O.Cl
• Canonical SMILES: NCc1nc(c(s1)C(=O)O)C.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c1-3-5(6(9)10)11-4(2-7)8-3;/h2,7H2,1H3,(H,9,10);1H
• InChIKey: NXRGWUMGLZKFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977030
• PubChem SID: 164326838
• PubChem CID: 50988143

CALCULATED PROPERTIES

• Acid pKa: 2.6101084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5110514
• LogD (pH = 7.4): -2.5887408
• Log P: -2.5112977
• Molar Refractivity: 40.6986 cm^3
• Polarizability: 15.696733 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -2.488

Product Information

• Purity: 95%