methyl 3-methoxypyridine-2-carboxylate

• ChemBase ID: 68001
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(cccn1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ncccc1OC
• InChI: InChI=1S/C8H9NO3/c1-11-6-4-3-5-9-7(6)8(10)12-2/h3-5H,1-2H3
• InChIKey: KSXQRYUHBMAREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-methoxypyridine-2-carboxylate
• Synonyms: Methyl 3-methoxypyridine-2-carboxylate

Database IDs

• CAS Number: 24059-83-4
• MDL Number: MFCD06412569
• PubChem SID: 162033733
• PubChem CID: 20474189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78702295
• LogD (pH = 7.4): 0.7872268
• Log P: 0.7872294
• Molar Refractivity: 42.0176 cm^3
• Polarizability: 16.42058 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: 95+%