Basic information
- CAS
1195-16-0- Standard SMILES
CC(=O)NC1CCSC1=O- InChIKey
NRFJZTXWLKPZAV-UHFFFAOYSA-N- Molecular formula
- C6H9NO2S
- Average molar mass
- 159.21 g/mol
- Monoisotopic mass
- 159.0353997
Names & identifiers
- Preferred name
- Citiolone
- IUPAC
- N-(2-oxothiolan-3-yl)acetamide
- English name
- Citiolone
- Molecular formula
- C6H9NO2S
- Molecular weight
- 159.21
Names & synonyms
citiolone1195-16-0Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-N-(2-oxothiolan-3-yl)acetamideN-(TETRAHYDRO-2-OXO-3-THIENYL)ACETAMIDEN-Acetylhomocysteine thiolactoneCitiolonaCitiolonumDTXSID004588870JKL15MUHNSC-22878DTXCID8025888
Show more names
N-ACETYL-DL-HOMOCYSTEINE THIOLACTONEcdpcWest for walterCitiolone USP/EP/BPLABOTEST-BB LT00112293citicoline diphosphate cholineDL-N-ACETYLHOMOCYSTEINETHIOLACTINEAcetyl-DL-homocysteine thiolactone
cythioloneRefChem:126509A05BA04214-793-8241-841-517896-21-8CitiolaseDL-N-Acetylhomocysteine thiolactone
Database identifiers
- CAS
1195-16-0、17896-21-8- PubChem CID
- 14520
- DTXSID
DTXSID0045888- ChEMBL
CHEMBL2104457- ChEBI
CHEBI:94403- UNII
- 70JKL15MUH
- EC Number
- 214-793-8、241-841-5
- Nikkaji
- J7.308C
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 71.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Collision Cross Section
126.7 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.49 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；149.02 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；136.17 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 109 · 109-111 °C
- Density
- 1.202 · 1.202 (estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- -20 °C · -20°C
- form
- Crystalline Powder
- color
- White to off-white
- InChI
- InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
- InChIKey
- NRFJZTXWLKPZAV-UHFFFAOYSA-N
- SMILES
- C1(NC(=O)C)CCSC1=O
- CAS DataBase Reference
- 17896 · 17896-21-8(CAS DataBase Reference)
- FDA UNII
- 70 JKL15MUH · 70JKL15MUH
- ATC code
- 5 BA04 · A05BA04
- EPA Substance Registry System
- Acetamide, N-(tetrahydro-2-oxo-3-thienyl)- (17896-21-8)
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 22 · 22-24/25-45
- WGK Germany
- 3 · 3
- RTECS
- 8680000 · AC8680000
- HS Code
- 29349990 · 29349990
- Toxicity
- 50 · mouse,LD50,intravenous,1200mg/kg (1200mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958.
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationChemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-
Other Safety InformationIMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Environment tier I assessment；IMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Regulatory information
Regulatory InformationChemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-
Safety data
- wgk
- 3
- rtecs
- AC8680000
- hs_code
- 29349990
- Toxicity
- mouse,LD50,intravenous,1200mg/kg (1200mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958.
- risk_code
- 25
- hazard_code
- T
- safety_code
- 22-24/25-45
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism；A05 - Bile and liver therapy；A05B - Liver therapy, lipotropics；A05BA - Liver therapy；A05BA04 - Citiolone
QA - Alimentary tract and metabolism；QA05 - Bile and liver therapy；QA05B - Liver therapy, lipotropics；QA05BA - Liver therapy；QA05BA04 - Citiolone
Uses & manufacturing
General Manufacturing InformationAcetamide, N-(tetrahydro-2-oxo-3-thienyl)-: INACTIVE
Applications
UsesCiticoline, also known as nicotinic acid, is a white crystalline powder. Its HPLC and UV spectroscopy accuracy is greater than 98%. It is used for sequelae of cerebrovascular disorders and Alzheimer's disease.
Suppliers87 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Syntechem Co.,Ltd[email protected]
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ChemeGen 中国18818260767 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
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HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
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众鑫辰实（武汉）科技有限公司18942922096 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
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杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Additional notes
DefinitionChEBI: N-(2-oxo-3-thiolanyl)acetamide is a N-acyl-amino acid.
Related reactions
3 records
Compound notes
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