2-chloro-5-methyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 288394
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: Cc1c(nc(Cl)s1)C(=O)O
• Canonical SMILES: Clc1sc(c(n1)C(=O)O)C
• InChI: InChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)7-5(6)10-2/h1H3,(H,8,9)
• InChIKey: XQOVYTYVLXOMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-methyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Chloro-5-methylthiazole-4-carboxylic acid; 2-chloro-5-methyl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 1194374-24-7
• MDL Number: MFCD12404922
• PubChem SID: 180673925
• PubChem CID: 67111136

CALCULATED PROPERTIES

• Acid pKa: 2.982581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24338458
• LogD (pH = 7.4): -1.2413149
• Log P: 2.235347
• Molar Refractivity: 38.2328 cm^3
• Polarizability: 14.448994 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%