(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol

• ChemBase ID: 73278
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: [C@@H]12[C@@H]3[C@H]([C@@H](N1C)C[C@@H](C2)O)O3
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3
• InChI: InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4-,5?,6?,7-,8+
• InChIKey: FIMXSEMBHGTNKT-ZZLPOOPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol; (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-ol
• IUPAC Traditional name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol; (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-ol
• Synonyms: Scopine; 6,7-Epoxytropine; Scopanol; Scopin; 6β,7β-Epoxy-1αH,5αH-tropan-3α-ol

Database IDs

• CAS Number: 498-45-3
• PubChem SID: 162038198
• PubChem CID: 1274465
• Chemspider ID: 20067940
• Wikipedia Title: Scopine

CALCULATED PROPERTIES

• Acid pKa: 15.15097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.314462
• LogD (pH = 7.4): -0.84330773
• Log P: -0.64272803
• Molar Refractivity: 39.4987 cm^3
• Polarizability: 16.13768 Å^3
• Polar Surface Area: 36.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76 °C

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2545

Research Area: Neurological Disease
Biological Activity: