N-(2-bromoethyl)pyridine-2-carboxamide

• ChemBase ID: 238137
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(c1ncccc1)NCCBr
• Canonical SMILES: BrCCNC(=O)c1ccccn1
• InChI: InChI=1S/C8H9BrN2O/c9-4-6-11-8(12)7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H,11,12)
• InChIKey: SMFVCKFWLXDJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2-bromoethyl)pyridine-2-carboxamide
• Synonyms: N-(2-bromoethyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD11133245
• PubChem SID: 164294047
• PubChem CID: 12983473

CALCULATED PROPERTIES

• Acid pKa: 14.573096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0657077
• LogD (pH = 7.4): 1.065725
• Log P: 1.0657252
• Molar Refractivity: 49.831 cm^3
• Polarizability: 18.766602 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%