2-(2H3)methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine hydrochloride

• ChemBase ID: 176453
• Molecular Formular: C19H20ClN
• Molecular Mass: 297.8218
• Monoisotopic Mass: 297.12842733
• SMILES: Cl.c1ccc2c(c1)C(C1=C2CCN(C1)C)c1ccccc1
• Canonical SMILES: CN1CCC2=C(C1)C(c1ccccc1)c1c2cccc1.Cl
• InChI: InChI=1S/C19H19N.ClH/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;/h2-10,19H,11-13H2,1H3;1H
• InChIKey: QOBFRYKYYDPOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine hydrochloride
• IUPAC Traditional name: 2-(^2H₃)methyl-9-phenyl-1H,3H,4H,9H-indeno[2,1-c]pyridine hydrochloride
• Synonyms: 2,3,4,9-Tetrahydro-2-(methyl-d3)-9-phenyl-1H-indeno[2,1-c]pyridine Hydrochloride; 1,2,3,4-Tetrahydro-2-(methyl-d3)-9-phenyl-2-azafluorene Hydrochloride; 2-(Methyl-d3)-9-phenyl-2,3,4,9-tetrahydro-1-pyridindene Hydrochloride; Nu 1504-d3; Thephorin-d3 Hydrochloride; Phenindamine-d3 Hydrochloride

Database IDs

• PubChem SID: 164232363
• PubChem CID: 71751571

CALCULATED PROPERTIES

• Acid pKa: 18.006231
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.41971144
• LogD (pH = 7.4): 2.0139568
• Log P: 3.6197312
• Molar Refractivity: 85.0333 cm^3
• Polarizability: 32.827602 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P297002

Labelled Phenindamine (P297000). Antihistaminic.

REFERENCES

• Lehmann G., et al.: J. Pharmacol. Exp. Ther., 92, 249 (1948)
• Cooper, J., et al.: Br. J. Cancer, 39, 87 (1948)
• Matthews, E., et al.: Regul. Toxicol. Pharmacol., 28, 242 (1948)