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51-55-8 molecular structure
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8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

ChemBase ID: 102247
Molecular Formular: C17H23NO3
Molecular Mass: 289.36942
Monoisotopic Mass: 289.1677936
SMILES and InChIs

SMILES:
CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Canonical SMILES:
OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
InChI:
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChIKey:
RKUNBYITZUJHSG-UHFFFAOYSA-N

Cite this record

CBID:102247 http://www.chembase.cn/molecule-102247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate
IUPAC Traditional name
@hyoscyamine
hyoscyamine
Synonyms
DL-Hyoscyamine
Tropine tropate
endo-(±)-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
ATROPINE FREE BASE
HYOSCYAMINE HYDROCHLORIDE
[3(S)-endo]-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
L-Hyoscyamine
CAS Number
51-55-8
101-31-5
EC Number
200-104-8
202-933-0
MDL Number
MFCD00067306
PubChem SID
162088434
PubChem CID
3661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.1457405  H Acceptors
H Donor LogD (pH = 5.5) -1.7801015 
LogD (pH = 7.4) -0.40574417  Log P 1.571241 
Molar Refractivity 80.8164 cm3 Polarizability 32.034832 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white powder expand Show data source
Melting Point
114-116 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
CK0700000 expand Show data source
NH0875000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1544 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download 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
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
26/28 expand Show data source
R:26/28 expand Show data source
Safety Statements
24-45 expand Show data source
S:25-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
151 expand Show data source
RID/ADR
UN 1544 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98% (TLC) expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C17H23NO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02100813 external link
Free Base
Crystalline
Reduces brain levels of acetylcholine.
MP Biomedicals - 05207726 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - H9002 external link
Biochem/physiol Actions
Competitive antagonist at post-ganglionic synapses and on smooth muscle
Sigma Aldrich - 37021 external link
Biochem/physiol Actions
Competitive antagonist at post-ganglionic synapses and on smooth muscle
Reconstitution
Dried down, 100 μg/mL after reconstitution with 1 mL of water

REFERENCES

REFERENCES

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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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