3-chloro-5H-indeno[1,2-c]pyridazine

• ChemBase ID: 77525
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: n1nc(cc2c1c1c(cccc1)C2)Cl
• Canonical SMILES: Clc1nnc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C11H7ClN2/c12-10-6-8-5-7-3-1-2-4-9(7)11(8)14-13-10/h1-4,6H,5H2
• InChIKey: VJTAUXIOCSMZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5H-indeno[1,2-c]pyridazine
• IUPAC Traditional name: 3-chloro-5H-indeno[1,2-c]pyridazine
• Synonyms: 3-Chloro-5H-indeno[1,2-c]pyridazine

Database IDs

• CAS Number: 69581-17-5
• MDL Number: MFCD01719539
• PubChem SID: 162042397
• PubChem CID: 100610

CALCULATED PROPERTIES

• Acid pKa: 12.505154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7516477
• LogD (pH = 7.4): 2.7516458
• Log P: 2.7516491
• Molar Refractivity: 58.0739 cm^3
• Polarizability: 22.478622 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant