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71387-58-1 molecular structure
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methyl (1R,2R,3S,5S)-3-(3-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 130684
Molecular Formular: C17H21NO5
Molecular Mass: 319.35234
Monoisotopic Mass: 319.14197278
SMILES and InChIs

SMILES:
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1cccc(c1)O)C(=O)OC
Canonical SMILES:
COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1cccc(c1)O
InChI:
InChI=1S/C17H21NO5/c1-18-11-6-7-13(18)15(17(21)22-2)14(9-11)23-16(20)10-4-3-5-12(19)8-10/h3-5,8,11,13-15,19H,6-7,9H2,1-2H3/t11-,13+,14-,15+/m0/s1
InChIKey:
IQXBUEUAOWARGT-PMOUVXMZSA-N

Cite this record

CBID:130684 http://www.chembase.cn/molecule-130684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,2R,3S,5S)-3-(3-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
methyl (1R,2R,3S,5S)-3-(3-hydroxybenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms
m-Hydroxycocaine
间羟基可卡因
CAS Number
71387-58-1
MDL Number
MFCD00274049
PubChem SID
162224962
PubChem CID
11823332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H163 external link Add to cart Please log in.
Data Source Data ID
PubChem 11823332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.320758  H Acceptors
H Donor LogD (pH = 5.5) -1.1265631 
LogD (pH = 7.4) 0.5308791  Log P 1.5220572 
Molar Refractivity 83.1413 cm3 Polarizability 32.79855 Å3
Polar Surface Area 76.07 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
UN Number
1544 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 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
RID/ADR
UN 1544 6.1/PG 2 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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