methyl 2-chloro-5-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 64274
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: c1(c(sc(n1)Cl)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)Cl
• InChI: InChI=1S/C8H10ClNO2S/c1-4(2)6-5(7(11)12-3)10-8(9)13-6/h4H,1-3H3
• InChIKey: SEDCUPKYEPBQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-isopropyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-chloro-5-(prop-2-yl)-1,3-thiazole-4-carboxylate; 2-Chloro-5-isopropyl-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-chloro-5-isopropyl-1,3-thiazole-4-carboxylate; Methyl 2-chloro-5-isopropylthiazole-4-carboxylate

Database IDs

• CAS Number: 81569-27-9
• MDL Number: MFCD09265506
• PubChem SID: 162030013
• PubChem CID: 13015589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1128287
• LogD (pH = 7.4): 3.1128287
• Log P: 3.1128287
• Molar Refractivity: 51.9975 cm^3
• Polarizability: 20.104298 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%