methyl 3-cyano-5-methoxypyridine-4-carboxylate

• ChemBase ID: 32993
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(cncc(c1C(=O)OC)C#N)OC
• Canonical SMILES: COC(=O)c1c(OC)cncc1C#N
• InChI: InChI=1S/C9H8N2O3/c1-13-7-5-11-4-6(3-10)8(7)9(12)14-2/h4-5H,1-2H3
• InChIKey: CSOQJJMRYXTKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-5-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-cyano-5-methoxypyridine-4-carboxylate
• Synonyms: Methyl 3-cyano-5-methoxyisonicotinate; Methyl 3-cyano-5-methoxyisonicotinate

Database IDs

• MDL Number: MFCD12026749
• PubChem SID: 160996300
• PubChem CID: 46736862

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4574743
• LogD (pH = 7.4): 0.45747527
• Log P: 0.45747527
• Molar Refractivity: 48.1112 cm^3
• Polarizability: 18.279083 Å^3
• Polar Surface Area: 72.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8N2O3

DETAILS

Sigma Aldrich - ADE000602

Other Notes
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Legal Information
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