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

• ChemBase ID: 230972
• Molecular Formular: C12H10N4O3
• Molecular Mass: 258.2328
• Monoisotopic Mass: 258.0752902
• SMILES: N1(c2nc3c([nH]2)cccc3)N=C(C(=O)O)CCC1=O
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H10N4O3/c17-10-6-5-9(11(18)19)15-16(10)12-13-7-3-1-2-4-8(7)14-12/h1-4H,5-6H2,(H,13,14)(H,18,19)
• InChIKey: DUGCHUBWLUWFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(1H-Benzoimidazol-2-yl)-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03964641
• PubChem SID: 164286882
• PubChem CID: 3695956

CALCULATED PROPERTIES

• Acid pKa: 2.88694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1983819
• LogD (pH = 7.4): -2.1158228
• Log P: 1.2290083
• Molar Refractivity: 64.2204 cm^3
• Polarizability: 25.59934 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%