methyl 5-bromo-2-chloropyridine-3-carboxylate

• ChemBase ID: 39845
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(c(ncc(c1)Br)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1Cl
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
• InChIKey: MOMQDEDQGJAKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-chloropyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-chloronicotinate; methyl 5-bromo-2-chloropyridine-3-carboxylate; Methyl 5-bromo-2-chloropyridine-3-carboxylate; Methyl 5-bromo-2-chloronicotinate 98%

Database IDs

• CAS Number: 78686-79-0
• MDL Number: MFCD03844848
• PubChem SID: 161003152
• PubChem CID: 2763343

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: 18.901438 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 50 - 52 °C; 50-52°C
• Hydrophobicity(logP): 1.943

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%