ethyl 4-amino-6-bromopyridine-3-carboxylate

• ChemBase ID: 801494
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: O(C(=O)c1c(cc(nc1)Br)N)CC
• Canonical SMILES: CCOC(=O)c1cnc(cc1N)Br
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)5-4-11-7(9)3-6(5)10/h3-4H,2H2,1H3,(H2,10,11)
• InChIKey: XGDCODLMQHFUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-6-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-6-bromopyridine-3-carboxylate
• Synonyms: ETHYL 4-AMINO-6-BROMONICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9050968
• LogD (pH = 7.4): 1.9111295
• Log P: 1.911207
• Molar Refractivity: 53.8404 cm^3
• Polarizability: 19.851912 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%