Basic information
- CAS
17692-71-6- Standard SMILES
COc1cc(C(=S)N2CCOCC2)ccc1O- InChIKey
WQYRHRAZNNRDIA-UHFFFAOYSA-N- Molecular formula
- C12H15NO3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.07726451
Overview
Vanitiolide is a member of phenols and a member of methoxybenzenes.
Names & identifiers
- Preferred name
- Vanitiolide
- IUPAC
- (4-hydroxy-3-methoxyphenyl)-morpholin-4-ylmethanethione
- English name
- Vanitiolide
- Molecular formula
- C12H15NO3S
- Molecular weight
- 253.32
Names & synonyms
Vanitiolide17692-71-6VanitiolidBilduxVanitiolidaVanitiolidumDTXSID4046107Morpholine, 4-(thiovanilloyl)-Vanitiolide [INN:DCF]Vanitiolidum [INN-Latin]Vanitiolida [INN-Spanish]26Y8H6WPAW
Show more names
CHEMBRDG-BB 5378542Vanitiolide, 10 mM in DMSO4-(thiovanilloyl)morpholineVanitiolide,Inhibitor,inhibit4-(4-hydroxy-3-methoxyphenylthiocarbonyl)morpholine(4-Hydroxy-3-methoxyphenyl)(morpholino)methanethione4-[(4-Hydroxy-3-methoxyphenyl)thioxomethyl]morpholine(4-Hydroxy-3-methoxyphenyl)-4-morpholinylmethanethione
NSC-406669VANITIOLIDE [MI]EINECS 241-690-5VANITIOLIDE [INN]AI3-04873N-(4-Hydroxy-3-methoxythiobenzoyl)morpholinDTXCID2026107NSC 406669
Database identifiers
- CAS
17692-71-6- PubChem CID
- 72146
- DTXSID
DTXSID4046107- ChEMBL
CHEMBL1380480- ChEBI
CHEBI:135033- UNII
- 26Y8H6WPAW
- EC Number
- 241-690-5
- Nikkaji
- J10.201F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Boiling point
- 411.3 · 411.3±55.0 °C(Predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- pka
- 9.25 · 9.25±0.31(Predicted)
- CAS DataBase Reference
- 17692 · 17692-71-6(CAS DataBase Reference)
- FDA UNII
- 26 Y8H6WPAW · 26Y8H6WPAW
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesVanitiolide is a cholagogue.
Suppliers22 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
爱必信（上海）生物科技有限公司13761418683 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Musechem+1-800-259-7612 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
上海凯裕医药科技有限公司17317130613 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
重庆卡兰医药有限公司[email protected]
HANGZHOU CLAP TECHNOLOGY CO.,LTD86-571-88216897,88216896 13588875226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Vanitiolide is a member of methoxybenzenes and a member of phenols.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…