3,6-dimethoxypyridazine-4-carboxylic acid

• ChemBase ID: 10507
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(nnc(c(c1)C(=O)O)OC)OC
• Canonical SMILES: COc1nnc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C7H8N2O4/c1-12-5-3-4(7(10)11)6(13-2)9-8-5/h3H,1-2H3,(H,10,11)
• InChIKey: ONEYDHWMGJRWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethoxypyridazine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dimethoxypyridazine-4-carboxylic acid
• Synonyms: 3,6-Dimethoxypyridazine-4-carboxylic acid; 3,6-Dimethoxypyridazine-4-carboxylic acid; 3,6-二甲氧基哒嗪-4-甲酸

Database IDs

• CAS Number: 89694-24-6
• MDL Number: MFCD03426073
• PubChem SID: 160973814
• PubChem CID: 2761045

CALCULATED PROPERTIES

• Acid pKa: 4.3476634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8731111
• LogD (pH = 7.4): -2.6208262
• Log P: 0.30695888
• Molar Refractivity: 44.574 cm^3
• Polarizability: 16.112196 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%