ethyl 6-amino-5-bromopyridine-3-carboxylate

• ChemBase ID: 76753
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: n1cc(cc(c1N)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)Br)N
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)5-3-6(9)7(10)11-4-5/h3-4H,2H2,1H3,(H2,10,11)
• InChIKey: WFPSELYOOKTXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-amino-5-bromopyridine-3-carboxylate
• Synonyms: Ethyl 2-amino-3-bromo-5-pyridinecarboxylate; Ethyl 6-amino-5-bromonicotinate 98%; ETHYL 6-AMINO-5-BROMONICOTINATE

Database IDs

• CAS Number: 850429-51-5
• MDL Number: MFCD06659894
• PubChem SID: 162041656
• PubChem CID: 7210833

CALCULATED PROPERTIES

• Acid pKa: 19.009758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6476294
• LogD (pH = 7.4): 1.6501107
• Log P: 1.6501426
• Molar Refractivity: 53.3117 cm^3
• Polarizability: 19.810879 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%