ethyl 3-amino-6-bromopyridine-2-carboxylate

• ChemBase ID: 815713
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: O(C(=O)c1c(ccc(n1)Br)N)CC
• Canonical SMILES: CCOC(=O)c1nc(Br)ccc1N
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)7-5(10)3-4-6(9)11-7/h3-4H,2,10H2,1H3
• InChIKey: QZGDHJMYRCGCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-6-bromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-6-bromopyridine-2-carboxylate
• Synonyms: ethyl 3-amino-6-bromopicolinate

Database IDs

• CAS Number: 28033-08-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.097057
• LogD (pH = 7.4): 2.0970573
• Log P: 2.0970573
• Molar Refractivity: 53.4684 cm^3
• Polarizability: 19.861319 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%