6-methoxypyridine-3-carboxylic acid

• ChemBase ID: 13777
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(ccc(cn1)C(=O)O)OC
• Canonical SMILES: COc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: NVDJVEQITUWZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methoxypyridine-3-carboxylic acid
• Synonyms: 2-Methoxy-5-pyridinecarboxylic acid; 6-Methoxypyridine-3-carboxylic acid; 5-Carboxy-2-methoxypyridine; 2-Methoxypyridine-5-carboxylic acid; 6-Methoxynicotinic acid

Database IDs

• CAS Number: 66572-55-2
• MDL Number: MFCD04115721
• PubChem SID: 160977084
• PubChem CID: 592499

CALCULATED PROPERTIES

• Acid pKa: 3.772666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8831704
• LogD (pH = 7.4): -2.426809
• Log P: 0.84994256
• Molar Refractivity: 37.934 cm^3
• Polarizability: 14.35099 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-174°C; 172 - 174°C
• Hydrophobicity(logP): 1.583

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%