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115732-68-8 molecular structure
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(2R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

ChemBase ID: 130695
Molecular Formular: C16H19NO4
Molecular Mass: 289.32636
Monoisotopic Mass: 289.13140809
SMILES and InChIs

SMILES:
CN1[C@H]2CCC1[C@H](C(C2)OC(=O)c1ccccc1)C(=O)O
Canonical SMILES:
CN1[C@H]2CCC1[C@H](C(C2)OC(=O)c1ccccc1)C(=O)O
InChI:
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12?,13?,14+/m0/s1
InChIKey:
GVGYEFKIHJTNQZ-GFJIZPEISA-N

Cite this record

CBID:130695 http://www.chembase.cn/molecule-130695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
IUPAC Traditional name
(2R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Synonyms
Benzoylecgonine-d3 tetrahydrate
3-苯甲酸基-8-(甲基-d3)-8-氮杂双环[3.2.1]辛烷-2-羧酸
苯甲酰芽子碱-d3 四水合物
CAS Number
115732-68-8
MDL Number
MFCD00150641
PubChem SID
24892041
162224973
PubChem CID
16219052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1464374  H Acceptors
H Donor LogD (pH = 5.5) -0.59588516 
LogD (pH = 7.4) -0.59690845  Log P -0.59486806 
Molar Refractivity 76.3913 cm3 Polarizability 30.082672 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Drug Control
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Grade
drug standard expand Show data source
Isotopic Purity
98 atom % D expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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