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

• ChemBase ID: 256763
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1=C(C(=O)O)CCC(=O)N1CCO
• Canonical SMILES: OCCN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C7H10N2O4/c10-4-3-9-6(11)2-1-5(8-9)7(12)13/h10H,1-4H2,(H,12,13)
• InChIKey: PLKGUAYIPRNQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050274
• PubChem SID: 164312673
• PubChem CID: 15877719

CALCULATED PROPERTIES

• Acid pKa: 2.9680102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.420773
• LogD (pH = 7.4): -4.4073997
• Log P: -0.9291314
• Molar Refractivity: 42.3513 cm^3
• Polarizability: 16.186424 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.878

Product Information

• Purity: 95%