2-chloro-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 41718
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: c1(c(sc(n1)Cl)C(C)C)C(=O)O
• Canonical SMILES: Clc1sc(c(n1)C(=O)O)C(C)C
• InChI: InChI=1S/C7H8ClNO2S/c1-3(2)5-4(6(10)11)9-7(8)12-5/h3H,1-2H3,(H,10,11)
• InChIKey: JBGWUKMKNIMSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-isopropyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Chloro-5-isopropyl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 886360-70-9
• MDL Number: MFCD03791228
• PubChem SID: 162046481
• PubChem CID: 2764077

CALCULATED PROPERTIES

• Acid pKa: 2.9734414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47998828
• LogD (pH = 7.4): -0.510754
• Log P: 2.9669347
• Molar Refractivity: 47.2284 cm^3
• Polarizability: 18.056877 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 212 °C; 209-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%