8-chloro-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 254500
• Molecular Formular: C10H6ClN3O
• Molecular Mass: 219.62714
• Monoisotopic Mass: 219.01993951
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)cn[nH]c2=O
• Canonical SMILES: Clc1ccc2c(c1)c1cn[nH]c(=O)c1[nH]2
• InChI: InChI=1S/C10H6ClN3O/c11-5-1-2-8-6(3-5)7-4-12-14-10(15)9(7)13-8/h1-4,13H,(H,14,15)
• InChIKey: NVQBYLIZHUNUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 8-chloro-3H,5H-pyridazino[4,5-b]indol-4-one
• Synonyms: 8-chloro-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

Database IDs

• MDL Number: MFCD09863279
• PubChem SID: 164310410
• PubChem CID: 17541244

CALCULATED PROPERTIES

• Acid pKa: 10.338809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6126912
• LogD (pH = 7.4): 1.6122582
• Log P: 1.6126968
• Molar Refractivity: 57.9463 cm^3
• Polarizability: 22.075703 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%