2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 13662
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cnc(c(c1)C(=O)O)OC
• Canonical SMILES: COc1ncccc1C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
• InChIKey: FTEZJSXSARPZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxypyridine-3-carboxylic acid
• Synonyms: 2-Methoxynicotinic acid; 2-Methoxynicotinic acid; 2-Methoxypyridine-3-carboxylic acid; 2-Methoxynicotinic acid 98%; 2-Methoxynicotinic acid; 2-Methoxypyridine-3-carboxylic acid; 2-甲氧基烟酸; 2-甲氧基烟酸; 2-甲氧基-3-吡啶甲酸

Database IDs

• CAS Number: 16498-81-0
• MDL Number: MFCD00085110
• PubChem SID: 24882511; 160976969
• PubChem CID: 708093

CALCULATED PROPERTIES

• Acid pKa: 4.436253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2504277
• LogD (pH = 7.4): -2.0115356
• Log P: 0.84994256
• Molar Refractivity: 37.934 cm^3
• Polarizability: 14.353383 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150 °C(lit.); 147-149°C; 147-151°C; 149 - 151°C
• Partition Coefficient: 0.71
• Hydrophobicity(logP): 1.153

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 632767

Packaging
1, 5 g in glass bottle