methyl 5,6-dimethoxypyridine-2-carboxylate

• ChemBase ID: 32973
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(nc(cc1)C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)OC)OC
• InChI: InChI=1S/C9H11NO4/c1-12-7-5-4-6(9(11)14-3)10-8(7)13-2/h4-5H,1-3H3
• InChIKey: PVGFGXWPUXNVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dimethoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5,6-dimethoxypyridine-2-carboxylate
• Synonyms: Methyl 5,6-dimethoxypicolinate; Methyl 5,6-dimethoxypicolinate

Database IDs

• CAS Number: 324028-87-7
• MDL Number: MFCD11857720
• PubChem SID: 160996280
• PubChem CID: 46736843

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2240149
• LogD (pH = 7.4): 1.2240157
• Log P: 1.2240157
• Molar Refractivity: 48.7943 cm^3
• Polarizability: 18.975584 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11NO4

DETAILS

Sigma Aldrich - ADE000583

Other Notes
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