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

• ChemBase ID: 147054
• Molecular Formular: C30H33N3O2
• Molecular Mass: 467.60192
• Monoisotopic Mass: 467.25727731
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(cc2)OC)Oc1cc(c2ccccc2n1)C
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)Oc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C30H33N3O2/c1-4-20-18-33-14-12-21(20)16-28(33)30(24-11-13-31-26-10-9-22(34-3)17-25(24)26)35-29-15-19(2)23-7-5-6-8-27(23)32-29/h5-11,13,15,17,20-21,28,30H,4,12,14,16,18H2,1-3H3/t20-,21-,28-,30+/m0/s1
• InChIKey: XNLQXNDAUCSSKU-SZGTYURGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline
• IUPAC Traditional name: 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline
• Synonyms: Hydroquinine 4-methyl-2-quinolyl ether; 氢化奎宁 4-甲基-2-喹啉甲醚

Database IDs

• CAS Number: 135096-79-6
• MDL Number: MFCD00134565
• PubChem SID: 162241246; 24863852
• PubChem CID: 15691941

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0996015
• LogD (pH = 7.4): 4.581666
• Log P: 6.417137
• Molar Refractivity: 138.1854 cm^3
• Polarizability: 56.699215 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.)
• Optical Rotation: [α]20/D +260°, 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: 98%
• Empirical Formula (Hill Notation): C30H33N3O2

DETAILS

Sigma Aldrich - 381969

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