ethyl 3-amino-5-bromopyridine-4-carboxylate

• ChemBase ID: 88302
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: n1cc(c(c(c1)Br)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)cncc1Br
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)7-5(9)3-11-4-6(7)10/h3-4H,2,10H2,1H3
• InChIKey: SPXGHCFJEVUZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-bromopyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-bromopyridine-4-carboxylate
• Synonyms: Ethyl 3-amino-5-bromopyridine-4-carboxylate; 3-Amino-5-bromo-4-(ethoxycarbonyl)pyridine; Ethyl 3-amino-5-bromoisonicotinate

Database IDs

• MDL Number: MFCD16622248
• PubChem SID: 162075278
• PubChem CID: 51341984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7055448
• LogD (pH = 7.4): 1.7056832
• Log P: 1.705685
• Molar Refractivity: 52.9982 cm^3
• Polarizability: 19.811394 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon