2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 13778
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cnc(cc1C(=O)O)OC
• Canonical SMILES: COc1nccc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
• InChIKey: DPNDWFVORIGXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-methoxypyridine-4-carboxylic acid
• Synonyms: 2-Methoxyisonicotinic acid; 2-Methoxypyridine-4-carboxylic acid; 2-Methoxypyridine-4-carboxylic acid; 2-Methoxyisonicotinic acid; 2-Methoxy-4-pyridinecarboxylic acid; 2-Methoxy-isonicotinic acid; 2-甲氧基异烟酸; 2-甲氧基-4-吡啶甲酸

Database IDs

• CAS Number: 105596-63-2
• MDL Number: MFCD04115718
• PubChem SID: 160977085
• PubChem CID: 819942

CALCULATED PROPERTIES

• Acid pKa: 3.5715694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0741595
• LogD (pH = 7.4): -2.5032635
• Log P: 0.84994256
• Molar Refractivity: 37.934 cm^3
• Polarizability: 14.351522 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C; 198-200 °C; 207 - 209°C
• Hydrophobicity(logP): 1.583

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
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 703680

Packaging
1 g in glass bottle