4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](phenanthren-9-yloxy)methyl]-6-methoxyquinoline

• ChemBase ID: 147384
• Molecular Formular: C34H34N2O2
• Molecular Mass: 502.64596
• Monoisotopic Mass: 502.26202834
• SMILES: CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(cc2)OC)Oc1cc2ccccc2c2c1cccc2
• Canonical SMILES: CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)Oc1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22-,23+,32-,34+/m1/s1
• InChIKey: TWOVHUYOMTVDRB-FVSKFNOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](phenanthren-9-yloxy)methyl]-6-methoxyquinoline
• IUPAC Traditional name: 4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](phenanthren-9-yloxy)methyl]-6-methoxyquinoline
• Synonyms: O-(9-Phenanthryl)hydroquinidine; Hydroquinidine 9-phenanthryl ether; O-(9-菲基)氢化奎尼丁; 氢喹啉 9-菲基醚

Database IDs

• CAS Number: 135042-88-5
• MDL Number: MFCD00134564
• Beilstein Number: 4848701
• PubChem SID: 24863851; 162241572
• PubChem CID: 16212438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7149472
• LogD (pH = 7.4): 4.961607
• Log P: 7.130557
• Molar Refractivity: 151.8098 cm^3
• Polarizability: 63.486 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -348°, c = 1 in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C34H34N2O2

DETAILS

Sigma Aldrich - 381950

Packaging
1 g in glass bottle
Legal Information
Sold under license from Rhodia Pharma Solutions.