4-methoxypyridine-2-carboxylic acid

• ChemBase ID: 23706
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(ccn1)OC)C(=O)O
• Canonical SMILES: COc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-5-2-3-8-6(4-5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: UELRAKDBDJRXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 4-methoxypyridine-2-carboxylic acid
• Synonyms: 4-Methoxy-pyridine-2-carboxylic acid; 4-Methoxy-pyridine-2-carboxylic acid; 4-Methoxypicolinic acid; 4-Methoxypyridine-2-carboxylic acid 98%; 4-Methoxypicolinic acid; 4-methoxypyridine-2-carboxylic acid

Database IDs

• CAS Number: 29082-91-5; 123811-74-5
• MDL Number: MFCD04115716
• PubChem SID: 160987013
• PubChem CID: 2050099

CALCULATED PROPERTIES

• Acid pKa: 0.87454337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0446995
• LogD (pH = 7.4): -1.5285531
• Log P: -1.0330219
• Molar Refractivity: 37.2485 cm^3
• Polarizability: 14.351352 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-208°C
• Partition Coefficient: 0.305
• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO3

DETAILS

Sigma Aldrich - ADE000258

Other Notes
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