N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide

• ChemBase ID: 275105
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: c1(N(C2CC2)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(C(=O)C)C1CC1
• InChI: InChI=1S/C9H11ClN2OS/c1-6(13)12(8-2-3-8)9-11-7(4-10)5-14-9/h5,8H,2-4H2,1H3
• InChIKey: ORMXNHDRBMVEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide
• Synonyms: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide

Database IDs

• MDL Number: MFCD18839091
• PubChem SID: 164331015
• PubChem CID: 54593520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5523434
• LogD (pH = 7.4): 1.5523436
• Log P: 1.5523436
• Molar Refractivity: 55.2745 cm^3
• Polarizability: 21.555714 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%