methyl 2,5-dichloro-3-methoxypyridine-4-carboxylate

• ChemBase ID: 65603
• Molecular Formular: C8H7Cl2NO3
• Molecular Mass: 236.05208
• Monoisotopic Mass: 234.98029845
• SMILES: c1(cnc(c(c1C(=O)OC)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1c(Cl)cnc(c1OC)Cl
• InChI: InChI=1S/C8H7Cl2NO3/c1-13-6-5(8(12)14-2)4(9)3-11-7(6)10/h3H,1-2H3
• InChIKey: MDWVIMXSSFZVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dichloro-3-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,5-dichloro-3-methoxypyridine-4-carboxylate
• Synonyms: Methyl 2,5-dichloro-3-methoxyisonicotinate

Database IDs

• MDL Number: MFCD20487046
• PubChem SID: 162031342
• PubChem CID: 71299104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0296457
• LogD (pH = 7.4): 2.0296457
• Log P: 2.0296457
• Molar Refractivity: 53.0605 cm^3
• Polarizability: 20.433338 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%