1-chloro-4-phenyl-5H-pyridazino[4,5-b]indole

• ChemBase ID: 36058
• Molecular Formular: C16H10ClN3
• Molecular Mass: 279.7237
• Monoisotopic Mass: 279.05632502
• SMILES: c1ccc2[nH]c3c(c2c1)c(nnc3c1ccccc1)Cl
• Canonical SMILES: Clc1nnc(c2c1c1ccccc1[nH]2)c1ccccc1
• InChI: InChI=1S/C16H10ClN3/c17-16-13-11-8-4-5-9-12(11)18-15(13)14(19-20-16)10-6-2-1-3-7-10/h1-9,18H
• InChIKey: JUHUUGUZXMXYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-phenyl-5H-pyridazino[4,5-b]indole
• IUPAC Traditional name: 1-chloro-4-phenyl-5H-pyridazino[4,5-b]indole
• Synonyms: 1-Chloro-4-phenyl-5H-pyridazino[4,5-b]indole

Database IDs

• MDL Number: MFCD12027475
• PubChem SID: 160999365
• PubChem CID: 15564565

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.682131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.750557
• LogD (pH = 7.4): 3.7505395
• Log P: 3.7507408
• Molar Refractivity: 81.8089 cm^3
• Polarizability: 34.327023 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false