methyl 2-chloro-6-methoxypyridine-4-carboxylate

• ChemBase ID: 44128
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: n1c(cc(C(=O)OC)cc1OC)Cl
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)OC
• InChI: InChI=1S/C8H8ClNO3/c1-12-7-4-5(8(11)13-2)3-6(9)10-7/h3-4H,1-2H3
• InChIKey: DAPAXVAUEVRBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-6-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-6-methoxypyridine-4-carboxylate
• Synonyms: Methyl 2-chloro-6-methoxyisonicotinate; Methyl 2-chloro-6-methoxypyridine-4-carboxylate; 2-Chloro-6-methoxy-4-(methoxycarbonyl)pyridine

Database IDs

• CAS Number: 42521-10-8
• MDL Number: MFCD00173929
• PubChem SID: 162048891
• PubChem CID: 13339618

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: 18.422688 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 °C; 97.5°C

Safety Information

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

Product Information

• Purity: >95%; >97%; 98%