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129944-99-6 molecular structure
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(1R,2R,3S,5S)-3-(3-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

ChemBase ID: 130691
Molecular Formular: C16H19NO5
Molecular Mass: 305.32576
Monoisotopic Mass: 305.12632271
SMILES and InChIs

SMILES:
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1cccc(c1)O)C(=O)O
Canonical SMILES:
Oc1cccc(c1)C(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C
InChI:
InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
InChIKey:
XCJJCRPRQYXLRE-AHLTXXRQSA-N

Cite this record

CBID:130691 http://www.chembase.cn/molecule-130691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3S,5S)-3-(3-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
IUPAC Traditional name
(1R,2R,3S,5S)-3-(3-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Synonyms
m-Hydroxybenzoylecgonine
间羟基苯甲酰芽子碱
CAS Number
129944-99-6
MDL Number
MFCD00274048
PubChem SID
162224969
PubChem CID
448357

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 448357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9218812  H Acceptors
H Donor LogD (pH = 5.5) -0.8990586 
LogD (pH = 7.4) -0.90885454  Log P -0.8987068 
Molar Refractivity 78.3722 cm3 Polarizability 30.721449 Å3
Polar Surface Area 87.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-43 expand Show data source
Safety Statements
22-26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H317-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves 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
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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