4-methyl-1,3-thiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 10949
• Molecular Formular: C5H6ClNO2S
• Molecular Mass: 179.62464
• Monoisotopic Mass: 178.98077712
• SMILES: c1(c(ncs1)C)C(=O)O.Cl
• Canonical SMILES: Cc1ncsc1C(=O)O.Cl
• InChI: InChI=1S/C5H5NO2S.ClH/c1-3-4(5(7)8)9-2-6-3;/h2H,1H3,(H,7,8);1H
• InChIKey: CCZDMKMGHUZRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methyl-1,3-thiazole-5-carboxylic acid hydrochloride
• Synonyms: 4-Methylthiazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06801110
• PubChem SID: 160974256
• PubChem CID: 45074741

CALCULATED PROPERTIES

• Acid pKa: 3.0542607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8667232
• LogD (pH = 7.4): -2.9153903
• Log P: 0.5534311
• Molar Refractivity: 32.8982 cm^3
• Polarizability: 12.360505 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false