methyl 4-cyclopropyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 244163
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(c(ncs1)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scnc1C1CC1
• InChI: InChI=1S/C8H9NO2S/c1-11-8(10)7-6(5-2-3-5)9-4-12-7/h4-5H,2-3H2,1H3
• InChIKey: XOFBJAZLXZDHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyclopropyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-cyclopropyl-1,3-thiazole-5-carboxylate
• Synonyms: methyl 4-cyclopropyl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD22628461
• PubChem SID: 164300073
• PubChem CID: 71757433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6791188
• LogD (pH = 7.4): 1.6791214
• Log P: 1.6791214
• Molar Refractivity: 45.0665 cm^3
• Polarizability: 17.339668 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.52

Product Information

• Purity: 95%