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

• ChemBase ID: 120619
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: c1(c(nc(s1)Cl)C)C(=O)O
• Canonical SMILES: Clc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
• InChIKey: LDUFDQVROYUUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40003-48-3
• MDL Number: MFCD03848159
• PubChem SID: 162214972
• PubChem CID: 666960

CALCULATED PROPERTIES

• Acid pKa: 3.0506392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94883657
• LogD (pH = 7.4): -2.000828
• Log P: 1.4674454
• Molar Refractivity: 37.9241 cm^3
• Polarizability: 14.456395 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%; 95+%