N-(2-bromoethyl)-2-phenoxypyridine-3-carboxamide

• ChemBase ID: 78834
• Molecular Formular: C14H13BrN2O2
• Molecular Mass: 321.16922
• Monoisotopic Mass: 320.01603967
• SMILES: O(c1ncccc1C(=O)NCCBr)c1ccccc1
• Canonical SMILES: BrCCNC(=O)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C14H13BrN2O2/c15-8-10-16-13(18)12-7-4-9-17-14(12)19-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,18)
• InChIKey: RLUOMMCRYJRHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-2-phenoxypyridine-3-carboxamide
• IUPAC Traditional name: N-(2-bromoethyl)-2-phenoxypyridine-3-carboxamide
• Synonyms: N3-(2-bromoethyl)-2-phenoxynicotinamide; N-(2-bromoethyl)-2-phenoxypyridine-3-carboxamide

Database IDs

• MDL Number: MFCD00116391
• PubChem SID: 162043597
• PubChem CID: 2774335

CALCULATED PROPERTIES

• Acid pKa: 12.93958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7746127
• LogD (pH = 7.4): 2.7746184
• Log P: 2.7746196
• Molar Refractivity: 76.7573 cm^3
• Polarizability: 28.985167 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.868

Product Information

• Purity: 95%