methyl 5-bromo-2-chloropyridine-4-carboxylate

• ChemBase ID: 51836
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(C(=O)OC)c(cnc(c1)Cl)Br
• Canonical SMILES: COC(=O)c1cc(Cl)ncc1Br
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
• InChIKey: ZGVAWYBJGMOKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-chloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-chloropyridine-4-carboxylate
• Synonyms: Methyl 5-bromo-2-chloropyridine-4-carboxylate; Methyl 5-bromo-2-chloropyridine-4-carboxylate; 5-Bromo-2-chloro-4-(methoxycarbonyl)pyridine; Methyl 5-bromo-2-chloroisonicotinate

Database IDs

• CAS Number: 886365-28-2
• MDL Number: MFCD07375113
• PubChem SID: 162056599
• PubChem CID: 26966728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3520248
• LogD (pH = 7.4): 2.3520248
• Log P: 2.3520248
• Molar Refractivity: 49.4153 cm^3
• Polarizability: 18.888498 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34°C; Oil

Safety Information

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

Product Information

• Purity: >95%; 98%