5-methoxypyridine-3-carboxylic acid

• ChemBase ID: 32428
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cncc(c1)C(=O)O)OC
• Canonical SMILES: COc1cncc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4H,1H3,(H,9,10)
• InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-methoxypyridine-3-carboxylic acid
• Synonyms: 5-Methoxynicotinic acid; 5-Methoxypyridine-3-carboxylic acid; 5-Methoxy-nicotinic acid; 5-Methoxypyridine-3-carboxylic acid; 5-Methoxynicotinic acid

Database IDs

• CAS Number: 1044919-31-4; 20826-03-3
• MDL Number: MFCD01603648
• PubChem SID: 160995735
• PubChem CID: 4738390

CALCULATED PROPERTIES

• Acid pKa: 3.9821253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5329599
• LogD (pH = 7.4): -3.0432475
• Log P: -0.15944147
• Molar Refractivity: 37.6205 cm^3
• Polarizability: 14.348948 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 736864

Packaging
500 mg in glass bottle