methyl 2-cyclopropyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 88463
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: s1c(nc(c1)C(=O)OC)C1CC1
• Canonical SMILES: COC(=O)c1csc(n1)C1CC1
• InChI: InChI=1S/C8H9NO2S/c1-11-8(10)6-4-12-7(9-6)5-2-3-5/h4-5H,2-3H2,1H3
• InChIKey: CPLITJZCMPATMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclopropyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-cyclopropyl-1,3-thiazole-4-carboxylate
• Synonyms: 2-Cyclopropyl-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-cyclopropyl-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 162104594
• PubChem CID: 53395567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7242225
• LogD (pH = 7.4): 1.7242268
• Log P: 1.7242268
• Molar Refractivity: 44.7596 cm^3
• Polarizability: 17.338676 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold