methyl 2-chloro-6-methoxypyridine-3-carboxylate

• ChemBase ID: 42928
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(nc(cc1)OC)Cl)C(=O)OC
• Canonical SMILES: COc1ccc(c(n1)Cl)C(=O)OC
• InChI: InChI=1S/C8H8ClNO3/c1-12-6-4-3-5(7(9)10-6)8(11)13-2/h3-4H,1-2H3
• InChIKey: WDMMBHZPESWUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-6-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-6-methoxypyridine-3-carboxylate
• Synonyms: Methyl 2-chloro-6-methoxypyridine-3-carboxylate; 2-Chloro-3-(methoxycarbonyl)-6-methoxypyridine; Methyl 2-chloro-6-methoxynicotinate

Database IDs

• CAS Number: 95652-77-0
• MDL Number: MFCD08275100
• PubChem SID: 162047691
• PubChem CID: 10584232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0200584
• LogD (pH = 7.4): 2.0200584
• Log P: 2.0200584
• Molar Refractivity: 48.5692 cm^3
• Polarizability: 18.438984 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%