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485-49-4 molecular structure
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10-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one

ChemBase ID: 105525
Molecular Formular: C20H17NO6
Molecular Mass: 367.35208
Monoisotopic Mass: 367.10558727
SMILES and InChIs

SMILES:
CN1CCc2cc3c(OCO3)cc2C1C1OC(=O)c2c1ccc1c2OCO1
Canonical SMILES:
CN1CCc2c(C1C1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1
InChI:
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3
InChIKey:
IYGYMKDQCDOMRE-UHFFFAOYSA-N

Cite this record

CBID:105525 http://www.chembase.cn/molecule-105525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one
IUPAC Traditional name
bicuculline
Synonyms
(+)-BICUCULLINE
CAS Number
485-49-4
EC Number
207-619-7
PubChem SID
162092890
PubChem CID
2376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02190789 external link Add to cart Please log in.
Data Source Data ID
PubChem 2376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.719359  H Acceptors
H Donor LogD (pH = 5.5) 0.7533164 
LogD (pH = 7.4) 2.3607793  Log P 2.6769574 
Molar Refractivity 93.4534 cm3 Polarizability 36.674076 Å3
Polar Surface Area 66.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
211-212°C expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
LV0909840 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
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:25 expand Show data source
Safety Statements
S:28-36/37/39-45-53 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
154 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02190789 external link
Crystalline GABA blocker.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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