Home > Compound List > Compound details
1421-86-9 molecular structure
click picture or here to close

12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one hydrochloride

ChemBase ID: 104640
Molecular Formular: C21H23ClN2O2
Molecular Mass: 370.87252
Monoisotopic Mass: 370.14480567
SMILES and InChIs

SMILES:
Cl.O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1c1c6cccc1
Canonical SMILES:
O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3.Cl
InChI:
InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H
InChIKey:
VLXYTKMPCOQKEM-UHFFFAOYSA-N

Cite this record

CBID:104640 http://www.chembase.cn/molecule-104640.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one hydrochloride
IUPAC Traditional name
strychnos hydrochloride
Synonyms
Certox
Strychnos hydrochloride
STRYCHNINE HYDROCHLORIDE DIHYDRATE
CAS Number
1421-86-9
EC Number
215-826-9
PubChem SID
162093108
PubChem CID
18000154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156676 external link Add to cart Please log in.
Data Source Data ID
PubChem 18000154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.239744  H Acceptors
H Donor LogD (pH = 5.5) -2.3889952 
LogD (pH = 7.4) -0.9426339  Log P 0.92652136 
Molar Refractivity 94.5077 cm3 Polarizability 36.747986 Å3
Polar Surface Area 32.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
WL2430000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1692 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
I expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:28 expand Show data source
Safety Statements
S:28-29-36/37/39-45 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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156676 external link
Hydrochloride
Crystalline

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle