ethyl 2-amino-5-bromopyridine-3-carboxylate

• ChemBase ID: 39929
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(c(ncc(c1)Br)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cnc1N
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)6-3-5(9)4-11-7(6)10/h3-4H,2H2,1H3,(H2,10,11)
• InChIKey: QGADVECLXFPSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-bromopyridine-3-carboxylate
• Synonyms: Ethyl 2-amino-5-bromopyridine-3-carboxylate; 2-Amino-5-bromo-3-(ethoxycarbonyl)pyridine; Ethyl 2-amino-5-bromonicotinate

Database IDs

• CAS Number: 433226-06-3
• MDL Number: MFCD08276943
• PubChem SID: 161003236
• PubChem CID: 18525957

CALCULATED PROPERTIES

• Acid pKa: 18.678387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2969663
• LogD (pH = 7.4): 2.3001025
• Log P: 2.3001425
• Molar Refractivity: 53.3117 cm^3
• Polarizability: 19.807947 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%