CAS 85700-55-6|Scopine HCl|(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride|(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride|(...

General Information

Structure

Molecular Formula

C₈H₁₄ClNO₂

Molecular Mass

191.65526

Exact Mass

191.07130637

Charge

InChI

InChI=1S/C8H13NO2.ClH/c1-9-5-2-4(10)3-6(9)8-7(5)11-8;/h4-8,10H,2-3H2,1H3;1H/t4-,5?,6?,7-,8+;

InChIKey

BBBRAOXIMQHVCR-WNWTWOEISA-N

Canonic Smiles

O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3.Cl

Isomeric Smiles

Cl.[C@@H]12[C@@H]3[C@H]([C@@H](N1C)C[C@@H](C2)O)O3

Calculated Properties

JChem

Acid pKa

15.15097

H Acceptors

H Donor

LogD (pH = 5.5)

-2.314462

LogD (pH = 7.4)

-0.84330773

Log P

-0.64272803

Molar Refractivity

39.4987

Polarizability

16.13768

Polar Surface Area

36.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Scopine HClScopine Hydrochloride(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol Hydrochloride

IUPAC Traditional name

(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-ol hydrochloride

IUPAC name

(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-ol hydrochloride (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-ol hydrochloride

Names and Identifiers

Registration numbers

CAS Number

85700-55-6

PubChem SID

162038197

PubChem CID

24720972

Registration numbers

Properties

Product Information

Salt Data