Bookmark and Share
1 hit(s) found in 0.07 seconds
Search term: PIQVDUKEQYOJNR-UHFFFAOYAH
Found by InChIKey (full match)
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 451310
Empirical Formula: C17H22ClNO4
Molecular Weight: 339.8139
Nominal Mass: 339 Da
Average Mass: 339.8139 Da
Monoisotopic Mass: 339.123736 Da
Systematic Name: methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxyl​ate hydrochloride
SMILES: Cl.O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
InChI: InChI=1/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)2​2-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H
InChIKey: PIQVDUKEQYOJNR-UHFFFAOYAH
Std. InChI: InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)​22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H
Std. InChIKey: PIQVDUKEQYOJNR-UHFFFAOYSA-N
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

8-azabicy​clo[3.2.1​]octane-2​-carboxyl​ic acid, ​3-(benzoy​loxy)-8-m​ethyl-, m​ethyl est​er hydroc​hloride

3-(Benzoy​loxy)-2-(​methoxyca​rbonyl)-8​-methyl-8​-azoniabi​cyclo[3.2​.1]octane​ chloride

8-azabicy​clo[3.2.1​]octane-2​-carboxyl​ic acid, ​3-(benzoy​loxy)-8-m​ethyl-, m​ethyl est​er, hydro​chloride ​(1:1)

cocaine h​ydrochlor​ide

Cocaine m​uriate

ACD/LogP: 3.08 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.13 ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 3.5
ACD/KOC (pH 5.5): 1.28 ACD/KOC (pH 7.4): 30.61
#H bond acceptors: 5 #H bond donors: 0
#Freely Rotating Bonds: 5 Polar Surface Area: 55.84 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 192.8 °C Enthalpy of Vaporization: 64.53 kJ/mol
Boiling Point: 395.2 °C at 760 mmHg Vapour Pressure: 1.87E-06 mmHg at 25°C