1-(3-methylbutyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 279872
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: N1=C(C(=O)O)CCC(=O)N1CCC(C)C
• Canonical SMILES: CC(CCN1N=C(CCC1=O)C(=O)O)C
• InChI: InChI=1S/C10H16N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h7H,3-6H2,1-2H3,(H,14,15)
• InChIKey: FXGDDUKEGFNWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(3-methylbutyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445006
• PubChem SID: 164335782
• PubChem CID: 16228428

CALCULATED PROPERTIES

• Acid pKa: 3.4215255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6950879
• LogD (pH = 7.4): -2.0254848
• Log P: 1.3718888
• Molar Refractivity: 54.4812 cm^3
• Polarizability: 20.941225 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%