3,6-dimethylpyridazine-4-carboxylic acid

• ChemBase ID: 284638
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)O)c(nnc(c1)C)C
• Canonical SMILES: Cc1nnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H8N2O2/c1-4-3-6(7(10)11)5(2)9-8-4/h3H,1-2H3,(H,10,11)
• InChIKey: RDTNGZBVMDDUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethylpyridazine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dimethylpyridazine-4-carboxylic acid
• Synonyms: 3,6-dimethylpyridazine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03452781
• PubChem SID: 180670169
• PubChem CID: 24277241

CALCULATED PROPERTIES

• Acid pKa: 3.5184348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2984009
• LogD (pH = 7.4): -3.6800795
• Log P: -0.30387333
• Molar Refractivity: 40.2036 cm^3
• Polarizability: 14.469013 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%