methyl 6-amino-5-bromopyridine-3-carboxylate

• ChemBase ID: 41754
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(C(=O)OC)cc(c(nc1)N)Br
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)N
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3,(H2,9,10)
• InChIKey: LNTAAMVZKGYIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-bromopyridine-3-carboxylate
• Synonyms: Methyl 6-amino-5-bromonicotinate; Methyl 6-amino-5-bromopyridine-3-carboxylate; Methyl 2-amino-3-bromopyridine-5-carboxylate

Database IDs

• CAS Number: 180340-70-9
• MDL Number: MFCD06659561
• PubChem SID: 162046517
• PubChem CID: 2764099

CALCULATED PROPERTIES

• Acid pKa: 19.014355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2908125
• LogD (pH = 7.4): 1.2933027
• Log P: 1.2933346
• Molar Refractivity: 48.5631 cm^3
• Polarizability: 18.015327 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 98%