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

• ChemBase ID: 36443
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: c1snc(c1N)C(=O)O.Cl
• Canonical SMILES: Nc1csnc1C(=O)O.Cl
• InChI: InChI=1S/C4H4N2O2S.ClH/c5-2-1-9-6-3(2)4(7)8;/h1H,5H2,(H,7,8);1H
• InChIKey: RYWYISDHVBVRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72632-94-1
• MDL Number: MFCD06799740
• PubChem SID: 160999750
• PubChem CID: 6603141

CALCULATED PROPERTIES

• Acid pKa: 3.775315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91868573
• LogD (pH = 7.4): -2.466184
• Log P: 0.80736655
• Molar Refractivity: 33.5836 cm^3
• Polarizability: 11.801354 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false