methyl 2-amino-6-bromopyridine-4-carboxylate

• ChemBase ID: 801154
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: O(C(=O)c1cc(nc(c1)Br)N)C
• Canonical SMILES: COC(=O)c1cc(N)nc(c1)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3,(H2,9,10)
• InChIKey: XKCLGGCURVHBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-bromopyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-bromopyridine-4-carboxylate
• Synonyms: 2-AMINO-6-BROMO-ISONICOTINIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4988117
• LogD (pH = 7.4): 1.498856
• Log P: 1.4988565
• Molar Refractivity: 49.4053 cm^3
• Polarizability: 18.058908 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%