ethyl 2-(benzylamino)-5-bromopyridine-3-carboxylate

• ChemBase ID: 45053
• Molecular Formular: C15H15BrN2O2
• Molecular Mass: 335.1958
• Monoisotopic Mass: 334.03168973
• SMILES: c1(c(ncc(c1)Br)NCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cnc1NCc1ccccc1
• InChI: InChI=1S/C15H15BrN2O2/c1-2-20-15(19)13-8-12(16)10-18-14(13)17-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,17,18)
• InChIKey: LAJSBYOMUXYWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-5-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylamino)-5-bromopyridine-3-carboxylate
• Synonyms: Ethyl 2-(benzylamino)-5-bromonicotinate; Ethyl 2-(benzylamino)-5-bromopyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12827825
• PubChem SID: 162049816
• PubChem CID: 45588352

CALCULATED PROPERTIES

• Acid pKa: 16.298933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3244576
• LogD (pH = 7.4): 4.3262963
• Log P: 4.3263197
• Molar Refractivity: 83.4177 cm^3
• Polarizability: 31.042334 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%