3-methylpyridazine-4-carboxylic acid

• ChemBase ID: 242859
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(C(=O)O)c(nncc1)C
• Canonical SMILES: OC(=O)c1ccnnc1C
• InChI: InChI=1S/C6H6N2O2/c1-4-5(6(9)10)2-3-7-8-4/h2-3H,1H3,(H,9,10)
• InChIKey: UTQRGFJATKOAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridazine-4-carboxylic acid
• IUPAC Traditional name: 3-methylpyridazine-4-carboxylic acid
• Synonyms: 3-methylpyridazine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11977461
• PubChem SID: 164298769
• PubChem CID: 53414730

CALCULATED PROPERTIES

• Acid pKa: 3.504935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4316123
• LogD (pH = 7.4): -3.812053
• Log P: -0.4352435
• Molar Refractivity: 35.6121 cm^3
• Polarizability: 12.719704 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0020

Product Information

• Purity: 95%