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

• ChemBase ID: 140169
• Molecular Formular: C20H27ClN2O2
• Molecular Mass: 362.89358
• Monoisotopic Mass: 362.17610579
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(cc2)OC)O.Cl
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.Cl
• InChI: InChI=1S/C20H26N2O2.ClH/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/t13-,14-,19+,20-;/m0./s1
• InChIKey: MULXTQKDWYBJMO-VJAUXQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride
• IUPAC Traditional name: (S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride
• Synonyms: Dihydroquinidine hydrochloride; Hydroquinidine hydrochloride; 双氢奎尼丁 盐酸盐; 氢化奎尼定 盐酸盐

Database IDs

• CAS Number: 1476-98-8
• EC Number: 216-024-1
• MDL Number: MFCD00135598
• PubChem SID: 24855267; 162234413
• PubChem CID: 16211709

CALCULATED PROPERTIES

• 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
• Acid pKa: 13.89212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47483543
• LogD (pH = 7.4): 1.0415924

PROPERTIES

Physical Property

• Melting Point: 277-279 °C(lit.)
• Optical Rotation: [α]20/D +185.2°, c = 1.3 in H2O

Safety Information

• RTECS: MX3018000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H26N2O2 · HCl

DETAILS

Sigma Aldrich - 254819

Packaging
5, 25 g in glass bottle