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130-61-0 molecular structure
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10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride

ChemBase ID: 104708
Molecular Formular: C21H27ClN2S2
Molecular Mass: 407.03548
Monoisotopic Mass: 406.13041855
SMILES and InChIs

SMILES:
Cl.CSc1ccc2Sc3c(cccc3)N(CCC3CCCCN3C)c2c1
Canonical SMILES:
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2)cccc1.Cl
InChI:
InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
InChIKey:
NZFNXWQNBYZDAQ-UHFFFAOYSA-N

Cite this record

CBID:104708 http://www.chembase.cn/molecule-104708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride
IUPAC Traditional name
thioridazine hydrochloride
Synonyms
10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)-10H-phenothiazine hydrochloride
Thioridazine hydrochloride
10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylthio)-10H-phenothiazine Hydrochloride
2-Methylmercapto-10-[2-(N-methyl-2-piperidyl)ethyl]phenothiazine Hydrochloride
Aldazine
Mellaril
Orsanil
Ridazin
Stalleril
10-[2-(1-Methyl-2-piperidyl)-ethyl]-2-[methylthiol]-phenothiazine
THIORIDAZINE HYDROCHLORIDE
CAS Number
130-61-0
EC Number
204-992-8
MDL Number
MFCD00012655
PubChem SID
24277944
162091932
PubChem CID
66062

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3070333  LogD (pH = 7.4) 3.9332237 
Log P 5.469306  Molar Refractivity 113.5226 cm3
Polarizability 43.827343 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
158-160°C expand Show data source
161-163°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
SP2275000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38-50/53 expand Show data source
R:22 expand Show data source
Safety Statements
26-36-60-61 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H410 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Target
Others expand Show data source
Gene Information
human ... DRD2(1813) expand Show data source
Purity
≥99% expand Show data source
98% expand Show data source
99% expand Show data source
Salt Data
hydrochloride expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C21H26N2S2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02156891 external link
Hydrochloride
Purity: 98%
Calcium channel blocker and dopamine antagonist.
Sigma Aldrich - T9025 external link
Biochem/physiol Actions
D2 dopamine receptor antagonist; phenothazine antipsychotic with reduced extrapyramidal side effects; Ca2+ channel blocker.
Toronto Research Chemicals - T368800 external link
Thioridazine HCl is a dopamine receptor blocker and antipsychotic. It is the parent compound of sulforidazine and mesoridazine. This compound has been reported to bind strongly to dopamine receptors on cancer stem cells and cause differentiation leaving

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Abdel-Moety, E.M., et al.: Anal. Profile Drug Subs., 18, 459 (1971)
  • • Goldenthal, E.I., Toxicol. Appl. Pharmacol., 18, 185 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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