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

• ChemBase ID: 259392
• Molecular Formular: C4H2ClNO2S
• Molecular Mass: 163.58218
• Monoisotopic Mass: 162.94947699
• SMILES: c1(c(ncs1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1scnc1Cl
• InChI: InChI=1S/C4H2ClNO2S/c5-3-2(4(7)8)9-1-6-3/h1H,(H,7,8)
• InChIKey: PIORVFYHSPLLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 444909-59-5
• MDL Number: MFCD09837290
• PubChem SID: 164315302
• PubChem CID: 22147840

CALCULATED PROPERTIES

• Acid pKa: 3.1003408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1240661
• LogD (pH = 7.4): -2.215119
• Log P: 1.2462828
• Molar Refractivity: 34.1728 cm^3
• Polarizability: 12.710467 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%