4-chloro-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 42094
• Molecular Formular: C7H9ClN2OS
• Molecular Mass: 204.67716
• Monoisotopic Mass: 204.0124116
• SMILES: c1(NC(=O)CCCCl)nccs1
• Canonical SMILES: ClCCCC(=O)Nc1nccs1
• InChI: InChI=1S/C7H9ClN2OS/c8-3-1-2-6(11)10-7-9-4-5-12-7/h4-5H,1-3H2,(H,9,10,11)
• InChIKey: WXZBRABIRIFUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: 4-chloro-N-(1,3-thiazol-2-yl)butanamide
• Synonyms: 4-Chloro-N-(1,3-thiazol-2-yl)butanamide

Database IDs

• CAS Number: 37762-99-5
• MDL Number: MFCD00664607
• PubChem SID: 162046857
• PubChem CID: 567593

CALCULATED PROPERTIES

• Acid pKa: 10.782368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6170136
• LogD (pH = 7.4): 1.6168456
• Log P: 1.6170167
• Molar Refractivity: 49.8103 cm^3
• Polarizability: 18.620947 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 145 °C; 142-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%