2-(1H-1,3-benzodiazol-2-yl)-4,5-dichloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 229949
• Molecular Formular: C11H6Cl2N4O
• Molecular Mass: 281.09754
• Monoisotopic Mass: 279.99186619
• SMILES: n1(c2nc3c([nH]2)cccc3)c(=O)c(c(cn1)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cnn(c1=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H6Cl2N4O/c12-6-5-14-17(10(18)9(6)13)11-15-7-3-1-2-4-8(7)16-11/h1-5H,(H,15,16)
• InChIKey: RLBDZNREZLWNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4,5-dichloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4,5-dichloropyridazin-3-one
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-4,5-dichloro-2H-pyridazin-3-one

Database IDs

• MDL Number: MFCD03948593
• PubChem SID: 164285859
• PubChem CID: 2340681

CALCULATED PROPERTIES

• Acid pKa: 10.877364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6207366
• LogD (pH = 7.4): 2.6206143
• Log P: 2.6207414
• Molar Refractivity: 68.6016 cm^3
• Polarizability: 26.701769 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%