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4789-68-8 molecular structure
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(2Z)-but-2-enedioic acid; 1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine

ChemBase ID: 132769
Molecular Formular: C23H25ClN2O4S
Molecular Mass: 460.9736
Monoisotopic Mass: 460.12235597
SMILES and InChIs

SMILES:
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(cc2)Cl.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
GWKBZIADWSOIQV-BTJKTKAUSA-N

Cite this record

CBID:132769 http://www.chembase.cn/molecule-132769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; 1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine
IUPAC Traditional name
clorotepine; maleic acid
Synonyms
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methyl-piperazine maleate salt
Octoclothepin maleate salt
CAS Number
4789-68-8
MDL Number
MFCD00153855
PubChem SID
24277921
162227046
PubChem CID
11957654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O111 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1431653  LogD (pH = 7.4) 3.912068 
Log P 4.654212  Molar Refractivity 101.1195 cm3
Polarizability 39.238426 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >21 mg/mL expand Show data source
Apperance
white solid expand Show data source
RTECS
TL1575000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 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
Gene Information
human ... DRD2(1813), HTR2A(3356), HTR2B(3357), HTR2C(3358) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O111 external link
Biochem/physiol Actions
D2 dopamine receptor antagonist; 5-HT2 serotonin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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