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

• ChemBase ID: 797931
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: s1c(nc(c1)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)C1CC1
• InChI: InChI=1S/C9H11NO2S/c1-2-12-9(11)8-10-7(5-13-8)6-3-4-6/h5-6H,2-4H2,1H3
• InChIKey: WIYBXTNEMTVQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclopropyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-cyclopropyl-1,3-thiazole-2-carboxylate
• Synonyms: ethyl 4-cyclopropylthiazole-2-carboxylate

Database IDs

• CAS Number: 439692-05-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0810344
• LogD (pH = 7.4): 2.081035
• Log P: 2.081035
• Molar Refractivity: 49.5082 cm^3
• Polarizability: 19.167826 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%