methyl 2,6-dimethoxypyridine-3-carboxylate

• ChemBase ID: 58906
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)OC
• InChI: InChI=1S/C9H11NO4/c1-12-7-5-4-6(9(11)14-3)8(10-7)13-2/h4-5H,1-3H3
• InChIKey: UFHAKDJNDMIPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dimethoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,6-dimethoxypyridine-3-carboxylate
• Synonyms: Methyl 2,6-dimethoxypyridine-3-carboxylate; Methyl 2,6-dimethoxynicotinate

Database IDs

• CAS Number: 65515-26-6
• MDL Number: MFCD15144586
• PubChem SID: 162063669
• PubChem CID: 10703069

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6326213
• LogD (pH = 7.4): 1.6326228
• Log P: 1.6326228
• Molar Refractivity: 49.4798 cm^3
• Polarizability: 18.97301 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%; 96%