methyl 2-amino-5-bromopyridine-4-carboxylate

• ChemBase ID: 51905
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(C(=O)OC)c(cnc(c1)N)Br
• Canonical SMILES: COC(=O)c1cc(N)ncc1Br
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3,(H2,9,10)
• InChIKey: FJPDYKLTAURVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-bromopyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-bromopyridine-4-carboxylate
• Synonyms: Methyl 2-amino-5-bromo-4-pyridinecarboxylate; Methyl 2-amino-5-bromopyridine-4-carboxylate; Methyl 2-amino-5-bromopyridine-4-carboxylate; 2-Amino-5-bromo-4-(methoxycarbonyl)pyridine; Methyl 2-amino-5-bromoisonicotinate 98%; Methyl 2-aMino-5-broMoisonicotinate

Database IDs

• CAS Number: 882499-87-8
• MDL Number: MFCD09027294
• PubChem SID: 162056668
• PubChem CID: 25307230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2896861
• LogD (pH = 7.4): 1.2932885
• Log P: 1.2933346
• Molar Refractivity: 48.5631 cm^3
• Polarizability: 18.014273 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C; 140-142°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%