6-oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 272298
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N1=C(C(=O)O)CCC(=O)N1C(C)C
• Canonical SMILES: CC(N1N=C(CCC1=O)C(=O)O)C
• InChI: InChI=1S/C8H12N2O3/c1-5(2)10-7(11)4-3-6(9-10)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: YYZGIEMWPZXCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 6-oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD14586934
• PubChem SID: 164328208
• PubChem CID: 50986579

CALCULATED PROPERTIES

• Acid pKa: 3.2449386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7006205
• LogD (pH = 7.4): -2.9028404
• Log P: 0.5343536
• Molar Refractivity: 45.2264 cm^3
• Polarizability: 17.297281 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%