methyl 4,6-dichloropyridine-3-carboxylate

• ChemBase ID: 41733
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(cc(nc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
• InChIKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dichloropyridine-3-carboxylate
• Synonyms: Methyl 4,6-dichloronicotinate; Methyl 4,6-dichloropyridine-3-carboxylate; 2,4-Dichloro-5-(methoxycarbonyl)pyridine; Methyl 4,6-dichloronicotinate 95+%; 3-Pyridinecarboxylic acid, 4,6-dichloro-, methyl ester; methyl 4,6-dichloropyridine-3-carboxylate

Database IDs

• CAS Number: 65973-52-6
• MDL Number: MFCD04125732
• PubChem SID: 162046496
• PubChem CID: 2764083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.187317
• LogD (pH = 7.4): 2.187317
• Log P: 2.187317
• Molar Refractivity: 46.5973 cm^3
• Polarizability: 17.844755 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43 °C; 41-43°C
• Hydrophobicity(logP): 1.793

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 95+%; 97%; 98%