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

• ChemBase ID: 60544
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: c1(NC(=O)CCCl)nccs1
• Canonical SMILES: ClCCC(=O)Nc1nccs1
• InChI: InChI=1S/C6H7ClN2OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1-2H2,(H,8,9,10)
• InChIKey: MHWVBJWYICRJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26774-38-9
• MDL Number: MFCD02766994
• PubChem SID: 162026285
• PubChem CID: 567762

CALCULATED PROPERTIES

• Acid pKa: 10.769945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3283522
• LogD (pH = 7.4): 1.3281795
• Log P: 1.3283556
• Molar Refractivity: 45.0553 cm^3
• Polarizability: 16.806631 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false