2-amino-1,3-thiazole-4-carboxylic acid hydrochloride

• ChemBase ID: 24081
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: c1(nc(sc1)N)C(=O)O.Cl
• Canonical SMILES: Nc1nc(cs1)C(=O)O.Cl
• InChI: InChI=1S/C4H4N2O2S.ClH/c5-4-6-2(1-9-4)3(7)8;/h1H,(H2,5,6)(H,7,8);1H
• InChIKey: ZHISTQNDZWDHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-amino-1,3-thiazole-4-carboxylic acid hydrochloride
• Synonyms: 2-Amino-thiazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09997632
• PubChem SID: 160987388
• PubChem CID: 46735964

CALCULATED PROPERTIES

• Acid pKa: 4.0523114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0531721
• LogD (pH = 7.4): -2.6689665
• Log P: 0.31588343
• Molar Refractivity: 32.3243 cm^3
• Polarizability: 11.801071 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false