5-bromo-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase ID: 75767
• Molecular Formular: C14H13BrN2O2
• Molecular Mass: 321.16922
• Monoisotopic Mass: 320.01603967
• SMILES: n1c(ccc(c1)Br)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C14H13BrN2O2/c1-19-12-5-2-10(3-6-12)8-17-14(18)13-7-4-11(15)9-16-13/h2-7,9H,8H2,1H3,(H,17,18)
• InChIKey: WDOMBIXVPWZYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
• Synonyms: 5-Bromo-N-(4-methoxybenzyl)picolinamide; 5-Bromo-2-[(4-methoxybenzyl)carbamoyl]pyridine; 5-Bromo-N-(4-methoxybenzyl)pyridine-2-carboxamide; 5-Bromo-N-(4-methoxybenzyl)picolinamide

Database IDs

• CAS Number: 951885-02-2
• MDL Number: MFCD09801060
• PubChem SID: 162040685
• PubChem CID: 26370113

CALCULATED PROPERTIES

• Acid pKa: 14.400797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5512943
• LogD (pH = 7.4): 2.5512946
• Log P: 2.5512946
• Molar Refractivity: 76.2028 cm^3
• Polarizability: 29.025349 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%