methyl 4-methoxypyridine-2-carboxylate

• ChemBase ID: 21440
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cc(ccn1)OC)C(=O)OC
• Canonical SMILES: COc1ccnc(c1)C(=O)OC
• InChI: InChI=1S/C8H9NO3/c1-11-6-3-4-9-7(5-6)8(10)12-2/h3-5H,1-2H3
• InChIKey: OJDKENGKKYVJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-methoxypyridine-2-carboxylate
• Synonyms: 4-Methoxy-pyridine-2-carboxylic acid methyl ester; Methyl 4-methoxypicolinate; Methyl 4-methoxypyridine-2-carboxylate 97%; methyl 4-methoxypyridine-2-carboxylate; 4-Methoxy-pyridine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 29681-43-4
• MDL Number: MFCD00956223
• PubChem SID: 160984747
• PubChem CID: 1519345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78174603
• LogD (pH = 7.4): 0.7871599
• Log P: 0.7872294
• Molar Refractivity: 42.0176 cm^3
• Polarizability: 16.415627 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C; 47-50°C; 50-51°C
• Hydrophobicity(logP): 0.736

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - ADE000350

Other Notes
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