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

• ChemBase ID: 147293
• 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+/m0/s1
• InChIKey: TWOVHUYOMTVDRB-BDCWUMDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135096-78-5
• MDL Number: MFCD00134566
• Beilstein Number: 4848702
• PubChem SID: 162241483; 24863853
• PubChem CID: 10994730

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: 120 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +420°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C34H34N2O2

DETAILS

Sigma Aldrich - 381977

Packaging
500 mg in glass bottle
Legal Information
Sold under license from Rhodia Pharma Solutions.