2,6-dimethoxypyridine-3-carboxylic acid

• ChemBase ID: 34821
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dimethoxypyridine-3-carboxylic acid
• Synonyms: 2,6-Dimethoxynicotinic acid; 2,6-Dimethoxynicotinic acid; 2,6-Dimethoxypyridine-3-carboxylic acid; 2,6-二甲氧基烟酸; 2,6-二甲氧基吡啶-3-羧酸

Database IDs

• CAS Number: 16727-43-8
• MDL Number: MFCD00075582
• PubChem SID: 160998128; 24863158
• PubChem CID: 853178

CALCULATED PROPERTIES

• Acid pKa: 4.4818773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23006552
• LogD (pH = 7.4): -1.53693
• Log P: 1.2867289
• Molar Refractivity: 44.7107 cm^3
• Polarizability: 16.91496 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%; 99%
• Empirical Formula (Hill Notation): C8H9NO4

DETAILS

Sigma Aldrich - 372714

Packaging
10 g in glass bottle