1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 176653
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: c1ccc2c(c1)c1c([nH]2)C(NCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2
• InChIKey: INERHEQVAVQJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2,3,4,9-Tetrahydro-1-phenyl-1H-pyrido[3,4-b]indole; 1-Phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole; 1-Phenyl-tetrahydrocarboline

Database IDs

• CAS Number: 3790-45-2
• PubChem SID: 164232563
• PubChem CID: 198967

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.64017904
• LogD (pH = 7.4): 2.3400233
• Log P: 3.3744864
• Molar Refractivity: 77.8624 cm^3
• Polarizability: 31.50903 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 165-168°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store at -20°C

DETAILS

Toronto Research Chemicals - P336910

An interesting intermediate