6-methoxypyridine-2-carboxylic acid

• ChemBase ID: 16297
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1c(nc(cc1)C(=O)O)OC
• Canonical SMILES: COc1cccc(n1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-4-2-3-5(8-6)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: KSWBODXXZITTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-methoxypyridine-2-carboxylic acid
• Synonyms: 6-Methoxypyridine-2-carboxylic acid; 6-Methoxy-2-pyridinecarboxylic acid; 6-Methoxypicolinic acid; 6-Methoxypyridine-2-carboxylic acid; 6-Methoxy-pyridine-2-carboxylic acid; 6-Methoxypicolinic acid; 6-甲氧基吡啶-2-甲酸; 6-甲氧基-2-吡啶羧酸

Database IDs

• CAS Number: 26893-73-2
• MDL Number: MFCD06800962
• PubChem SID: 160979604; 24885505
• PubChem CID: 570891

CALCULATED PROPERTIES

• Acid pKa: 3.7544405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69437844
• LogD (pH = 7.4): -2.118616
• Log P: 1.2357929
• Molar Refractivity: 37.562 cm^3
• Polarizability: 14.357073 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C; 130-134°C; 133 - 135°C
• Hydrophobicity(logP): 1.583

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under inert gas
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 679607

Packaging
1 g in glass bottle