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54-71-7 molecular structure
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3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one hydrochloride

ChemBase ID: 103481
Molecular Formular: C11H17ClN2O2
Molecular Mass: 244.71788
Monoisotopic Mass: 244.09785547
SMILES and InChIs

SMILES:
Cl.CCC1C(COC1=O)Cc1cncn1C
Canonical SMILES:
CCC1C(=O)OCC1Cc1cncn1C.Cl
InChI:
InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H
InChIKey:
RNAICSBVACLLGM-UHFFFAOYSA-N

Cite this record

CBID:103481 http://www.chembase.cn/molecule-103481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one hydrochloride
IUPAC Traditional name
xi,xi-pilocarpine hydrochloride
Synonyms
Pilomiotin
PILOCARPINE
Almocarpine
Amistura P
Isoptocarpine
Pilocarpine hydrochloride
Pilocarpine muriate
Pilocel
CAS Number
54-71-7
EC Number
200-212-5
PubChem SID
162102897
PubChem CID
120104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151892 external link Add to cart Please log in.
Data Source Data ID
PubChem 120104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.44190395  LogD (pH = 7.4) 0.9023369 
Log P 0.94975144  Molar Refractivity 56.5342 cm3
Polarizability 21.845087 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202-205°C expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate, Protect from light expand Show data source
RTECS
TK1450000 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:26/28 expand Show data source
Safety Statements
S:25-38-45-36/37/39 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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151892 external link
Hydrochloride Crystalline
Parasympathomimetic

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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