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148-72-1 molecular structure
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(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one; nitric acid

ChemBase ID: 130868
Molecular Formular: C11H17N3O5
Molecular Mass: 271.26978
Monoisotopic Mass: 271.11682066
SMILES and InChIs

SMILES:
CC[C@H]1[C@H](COC1=O)Cc1cncn1C.[N+](=O)(O)[O-]
Canonical SMILES:
[O-][N+](=O)O.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChI:
InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
InChIKey:
PRZXEPJJHQYOGF-GNAZCLTHSA-N

Cite this record

CBID:130868 http://www.chembase.cn/molecule-130868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one; nitric acid
IUPAC Traditional name
acid, nitric; pilocarpine
Synonyms
Pilocarpine nitrate
Pilocarpine nitrate salt
Pilocarpini nitras
毛果芸香碱 硝酸盐
毛果芸香碱 硝酸酯
毛果芸香碱 硝酸盐
硝酸毛果芸香碱
CAS Number
148-72-1
EC Number
205-723-7
MDL Number
MFCD00078497
Beilstein Number
4171406
PubChem SID
162225146
24278644
24898116
24887155
PubChem CID
657349

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 657349 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 Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble100 mg/mL expand Show data source
Apperance
white powder expand Show data source
Optical Rotation
[α]25/D +83°, c = 10 in H2O(lit.) expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
Risk Statements
26/28 expand Show data source
Safety Statements
25-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330 expand Show data source
GHS Precautionary statements
P260-P264-P284-P301 + P310-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Gene Information
human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133) expand Show data source
Purity
≥98% (TLC) expand Show data source
Grade
Ph Eur expand Show data source
Suitability
meets USP testing specifications expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Empirical Formula (Hill Notation)
C11H16N2O2 · HNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P6628 external link
Biochem/physiol Actions
非选择性毒蕈碱型乙酰胆碱受体激动剂;用于建立癫痫的实验模型。
Sigma Aldrich - 78681 external link
Biochem/physiol Actions
Nonselective muscarinic acetylcholine receptor agonist; used to produce an experimental model of epilepsy.
Sigma Aldrich - P0597 external link
Biochem/physiol Actions
非选择性毒蕈碱型乙酰胆碱受体激动剂;用于建立癫痫的实验模型。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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