2-bromo-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 35726
• Molecular Formular: C8H10BrNOS
• Molecular Mass: 248.1401
• Monoisotopic Mass: 246.96664695
• SMILES: C(=O)(NCc1sccc1)C(Br)C
• Canonical SMILES: O=C(C(Br)C)NCc1cccs1
• InChI: InChI=1S/C8H10BrNOS/c1-6(9)8(11)10-5-7-3-2-4-12-7/h2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: WQAIZKVMDOWXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 2-Bromo-N-(thien-2-ylmethyl)propanamide

Database IDs

• MDL Number: MFCD12027367
• PubChem SID: 160999033
• PubChem CID: 25219782

CALCULATED PROPERTIES

• Acid pKa: 12.78189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1223454
• LogD (pH = 7.4): 2.122344
• Log P: 2.1223454
• Molar Refractivity: 53.0957 cm^3
• Polarizability: 20.398375 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false