methyl 4-bromopyridine-2-carboxylate

• ChemBase ID: 52674
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1cnc(cc1Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)ccn1
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
• InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromopyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-bromopyridine-2-carboxylate
• Synonyms: Methyl 4-bromopicolinate; Methyl 4-bromo-2-pyridinecarboxylate; methyl 4-bromopyridine-2-carboxylate; Methyl 4-bromopicolinate; Methyl 4-bromopyridine-2-carboxylate 97%

Database IDs

• CAS Number: 29681-42-3
• MDL Number: MFCD07374897
• PubChem SID: 162057437
• PubChem CID: 12828947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7136364
• LogD (pH = 7.4): 1.7136531
• Log P: 1.7136533
• Molar Refractivity: 43.1772 cm^3
• Polarizability: 16.833597 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C
• Hydrophobicity(logP): 1.259

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%