methyl 4-hydroxy-2-methoxypyridine-3-carboxylate

• ChemBase ID: 52681
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1cnc(c(c1O)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1c(O)ccnc1OC
• InChI: InChI=1S/C8H9NO4/c1-12-7-6(8(11)13-2)5(10)3-4-9-7/h3-4H,1-2H3,(H,9,10)
• InChIKey: ULLSDTCWMVMWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methoxypyridine-3-carboxylate
• Synonyms: Methyl 4-hydroxy-2-methoxynicotinate

Database IDs

• CAS Number: 1190322-55-4
• MDL Number: MFCD12912140
• PubChem SID: 162057444
• PubChem CID: 49757945

CALCULATED PROPERTIES

• Acid pKa: 11.148179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5422597
• LogD (pH = 7.4): 1.5421948
• Log P: 1.5422713
• Molar Refractivity: 44.684 cm^3
• Polarizability: 17.080584 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%