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

• ChemBase ID: 279704
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: N1=C(C(=O)O)CCC(=O)N1CC#C
• Canonical SMILES: C#CCN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-2-5-10-7(11)4-3-6(9-10)8(12)13/h1H,3-5H2,(H,12,13)
• InChIKey: JFIWGWZCBZGMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444795
• PubChem SID: 164335614
• PubChem CID: 16228232

CALCULATED PROPERTIES

• Acid pKa: 2.8952074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5680103
• LogD (pH = 7.4): -3.496733
• Log P: -0.010946329
• Molar Refractivity: 43.6392 cm^3
• Polarizability: 16.227352 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.205

Product Information

• Purity: 95%