2-chloro-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 57287
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: N(c1nccs1)C(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1nccs1
• InChI: InChI=1S/C6H7ClN2OS/c1-4(7)5(10)9-6-8-2-3-11-6/h2-4H,1H3,(H,8,9,10)
• InChIKey: DYBGWRKFHOYRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-Chloro-N-1,3-thiazol-2-ylpropanamide; 2-chloro-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• CAS Number: 116200-98-7
• MDL Number: MFCD09673359
• PubChem SID: 162062050
• PubChem CID: 13928782

CALCULATED PROPERTIES

• Acid pKa: 10.577877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6601026
• LogD (pH = 7.4): 1.6598331
• Log P: 1.660107
• Molar Refractivity: 44.8498 cm^3
• Polarizability: 16.809992 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%