4-(chloromethyl)-2-cyclopropyl-1,3-thiazole

• ChemBase ID: 243913
• Molecular Formular: C7H8ClNS
• Molecular Mass: 173.66312
• Monoisotopic Mass: 173.00659794
• SMILES: c1(nc(cs1)CCl)C1CC1
• Canonical SMILES: ClCc1csc(n1)C1CC1
• InChI: InChI=1S/C7H8ClNS/c8-3-6-4-10-7(9-6)5-1-2-5/h4-5H,1-3H2
• InChIKey: FHFDCVQKFCNASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-cyclopropyl-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-cyclopropyl-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-cyclopropyl-1,3-thiazole

Database IDs

• MDL Number: MFCD09807447
• PubChem SID: 164299823
• PubChem CID: 18071423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2030783
• LogD (pH = 7.4): 2.2036068
• Log P: 2.2036135
• Molar Refractivity: 42.451 cm^3
• Polarizability: 16.529179 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.991

Product Information

• Purity: 95%