5-phenyl-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline

• ChemBase ID: 16075
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: N1C(C2C(c3c1cccc3)OCCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1Nc2ccccc2C2C1CCCO2
• InChI: InChI=1S/C18H19NO/c1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h1-5,7-9,11,15,17-19H,6,10,12H2
• InChIKey: NNBCJSIAXXSBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline
• IUPAC Traditional name: 5-phenyl-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline
• Synonyms: 5-Phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

Database IDs

• MDL Number: MFCD06801192
• PubChem SID: 160979382
• PubChem CID: 371501

CALCULATED PROPERTIES

• Acid pKa: 18.059721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5039005
• LogD (pH = 7.4): 3.5045931
• Log P: 3.504602
• Molar Refractivity: 81.9541 cm^3
• Polarizability: 31.369598 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false