-
(1R,5S)-8-(2H3)methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
-
ChemBase ID:
160663
-
Molecular Formular:
C9H13NO2
-
Molecular Mass:
167.20502
-
Monoisotopic Mass:
167.09462866
-
SMILES and InChIs
SMILES:
[C@@H]12CC[C@@H](N1C)C(=CC2)C(=O)O
Canonical SMILES:
CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O
InChI:
InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)/t6-,8-/m1/s1
InChIKey:
HZGRVVUQEIBCMS-HTRCEHHLSA-N
-
Cite this record
CBID:160663 http://www.chembase.cn/molecule-160663.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,5S)-8-(2H3)methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
|
|
|
IUPAC Traditional name
|
(1R,5S)-8-(2H3)methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
|
|
|
Synonyms
|
(1R,5S)-8-(Methyl-d4)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic Acid
|
(1R)-8-(Methyl-d3)-8-Azabicyclo[3.2.1]oct-2-ene-2-carboxylic Acid
|
Anhydroecgonine-d3
|
Ecgonidine-d3
|
Anhydro Ecgonine-d3
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.71554
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.9388651
|
LogD (pH = 7.4)
|
-1.9376084
|
Log P
|
-1.9349588
|
Molar Refractivity
|
45.9733 cm3
|
Polarizability
|
17.655323 Å3
|
Polar Surface Area
|
40.54 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A638802
|
The labelled analogue of an alkaloid related to Ecgonine and Cocaine ( (C633500). It is a metabolite of Methylecgonidine (a pylolytic product of cocaine) and is used as a biomarker for crack cocaine use. |
PATENTS
PATENTS
PubChem Patent
Google Patent