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6164-47-2 molecular structure
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15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(24),4,6(10),11,17,22-hexaen-3-one hydrochloride

ChemBase ID: 155645
Molecular Formular: C20H20ClNO5
Molecular Mass: 389.8295
Monoisotopic Mass: 389.10300043
SMILES and InChIs

SMILES:
CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3.Cl
Canonical SMILES:
CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2.Cl
InChI:
InChI=1S/C20H19NO5.ClH/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17;/h2-3,7-8H,4-6,9-11H2,1H3;1H
InChIKey:
NWNVDSJZGYDVQW-UHFFFAOYSA-N

Cite this record

CBID:155645 http://www.chembase.cn/molecule-155645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(24),4,6(10),11,17,22-hexaen-3-one hydrochloride
IUPAC Traditional name
protopine hydrochloride
Synonyms
Protopine hydrochloride
CAS Number
6164-47-2
EC Number
228-196-5
MDL Number
MFCD00236406
PubChem SID
162249783
PubChem CID
22543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P8489 external link Add to cart Please log in.
Data Source Data ID
PubChem 22543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.816586  H Acceptors
H Donor LogD (pH = 5.5) 2.4857821 
LogD (pH = 7.4) 2.5914571  Log P 2.5929854 
Molar Refractivity 94.5688 cm3 Polarizability 36.68139 Å3
Polar Surface Area 57.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
RTECS
UL2000000 expand Show data source
European Hazard Symbols
Toxic 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
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C20H19NO5·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P8489 external link
Biochem/physiol Actions
Protopine hydrochloride is a Ca2+ channel blocker and antiplatelet agent.
Caution
Protect from light.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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