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

• ChemBase ID: 253951
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: n1c(csc1CCC)CCl
• Canonical SMILES: CCCc1scc(n1)CCl
• InChI: InChI=1S/C7H10ClNS/c1-2-3-7-9-6(4-8)5-10-7/h5H,2-4H2,1H3
• InChIKey: PAZHFVKPFFPSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40516-58-3
• MDL Number: MFCD09403609
• PubChem SID: 164309861
• PubChem CID: 12790769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.568194
• LogD (pH = 7.4): 2.5689127
• Log P: 2.5689218
• Molar Refractivity: 44.2797 cm^3
• Polarizability: 17.239956 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%