methyl 3-amino-6-bromopyridine-2-carboxylate

• ChemBase ID: 71197
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(c(ccc(n1)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Br)ccc1N
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(9)2-3-5(8)10-6/h2-3H,9H2,1H3
• InChIKey: FETASVOVQOWEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866775-09-9
• PubChem SID: 162036803
• PubChem CID: 45480453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7402493
• LogD (pH = 7.4): 1.7402494
• Log P: 1.7402494
• Molar Refractivity: 48.7198 cm^3
• Polarizability: 18.065083 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false