2-(benzylamino)-5-bromopyridine-3-carboxylic acid

• ChemBase ID: 61845
• Molecular Formular: C13H11BrN2O2
• Molecular Mass: 307.14264
• Monoisotopic Mass: 306.0003896
• SMILES: c1(c(ncc(c1)Br)NCc1ccccc1)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C13H11BrN2O2/c14-10-6-11(13(17)18)12(16-8-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)(H,17,18)
• InChIKey: RXECDVZOLAAISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-5-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)-5-bromopyridine-3-carboxylic acid
• Synonyms: 2-(Benzylamino)-5-bromonicotinic acid

Database IDs

• MDL Number: MFCD15503818
• PubChem SID: 162027584
• PubChem CID: 49837738

CALCULATED PROPERTIES

• Acid pKa: 2.4029346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2662437
• LogD (pH = 7.4): 0.62590504
• Log P: 2.852065
• Molar Refractivity: 73.9 cm^3
• Polarizability: 27.162716 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 232 °C; 231-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%