ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 64631
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: s1c(c(nc1Cl)C(=O)OCC)C
• Canonical SMILES: Cc1sc(nc1C(=O)OCC)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)12-7(8)9-5/h3H2,1-2H3
• InChIKey: HPTJVXQXCVATIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 907545-27-1
• MDL Number: MFCD19443895
• PubChem SID: 162030370
• PubChem CID: 53302340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7380488
• LogD (pH = 7.4): 2.738049
• Log P: 2.738049
• Molar Refractivity: 47.7505 cm^3
• Polarizability: 18.288462 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%