1-butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 234262
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1c(ccc(=O)n1CCCC)C(=O)O
• Canonical SMILES: CCCCn1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-2-3-6-11-8(12)5-4-7(10-11)9(13)14/h4-5H,2-3,6H2,1H3,(H,13,14)
• InChIKey: HPYLRCBYUYKMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-butyl-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 103854-71-3
• MDL Number: MFCD05263553
• PubChem SID: 164290172
• PubChem CID: 1965473

CALCULATED PROPERTIES

• Acid pKa: 3.2113974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0563084
• LogD (pH = 7.4): -2.2331448
• Log P: 1.2102716
• Molar Refractivity: 51.0026 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%