methyl 6-amino-4-bromopyridine-3-carboxylate

• ChemBase ID: 801952
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: O(C(=O)c1c(cc(nc1)N)Br)C
• Canonical SMILES: COC(=O)c1cnc(cc1Br)N
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3,(H2,9,10)
• InChIKey: ZTGCBHBTTFPQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-4-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-4-bromopyridine-3-carboxylate
• Synonyms: METHYL 6-AMINO-4-BROMONICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2853518
• LogD (pH = 7.4): 1.293233
• Log P: 1.2933346
• Molar Refractivity: 48.5631 cm^3
• Polarizability: 18.00959 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%