(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrate hydrobromide

• ChemBase ID: 149823
• Molecular Formular: C20H29BrN2O3
• Molecular Mass: 425.35986
• Monoisotopic Mass: 424.1361548
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(cc2)OC)O.O.Br
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.O.Br
• InChI: InChI=1S/C20H26N2O2.BrH.H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1H;1H2/t13-,14-,19-,20-;;/m0../s1
• InChIKey: IWSVSZYIGVGHCN-QTEGFKMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrate hydrobromide
• IUPAC Traditional name: (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrate hydrobromide
• Synonyms: Hydroquinine hydrobromide hydrate; 氢化奎宁 氢溴酸盐 水合物

Database IDs

• CAS Number: 207386-86-5
• MDL Number: MFCD06656066
• PubChem SID: 162243985
• PubChem CID: 6916031

CALCULATED PROPERTIES

• Acid pKa: 13.89212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47483543
• LogD (pH = 7.4): 1.0415924
• Log P: 2.817452
• Molar Refractivity: 94.6495 cm^3
• Polarizability: 38.58629 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]25/D -100°, c = 1.9 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C20H26N2O2 · HBr · xH2O

DETAILS

Sigma Aldrich - 341320

Packaging
1 g in glass bottle