Basic information
- CAS
112111-44-1- Standard SMILES
O=C(O)CS(=O)C(c1ccccc1)c1ccccc1- InChIKey
QARQPIWTMBRJFX-UHFFFAOYSA-N- Molecular formula
- C15H14O3S
- Average molar mass
- 274.3 g/mol
- Monoisotopic mass
- 274.06636531
Overview
Modafinil acid is a diarylmethane.
Names & identifiers
- Preferred name
- Modafinil acid
- IUPAC
- 2-benzhydrylsulfinylacetic acid
- English name
- 2-Benzhydrylsulphinylacetic acid
- Molecular formula
- C15H14O3S
- Molecular weight
- 274.33
Names & synonyms
63547-24-0Modafinil AcidBenzyhydrylsulfinylacetic acidCrl 40467Crl-4046754N37HN7N4RefChem:9260192-(benzhydrylsulfinyl)acetic acidModafinil Carboxylate2-benzhydrylsulfinylacetic acidModafinic Acid2-Benzhydrylsulphinylacetic acid
Show more names
ModavigilModafinil Related CoMpound A(Benzhydrylsulfinyl)acetic acidModafinil USP Related Compound A(Diphenylmethylsulfinyl)acetic acid
Modafinil EP impurity AMFCD090372582-[(Diphenylmethyl)sulfinyl]acetic AcidAcetic acid, [(diphenylmethyl)sulfinyl]-2-diphenylmethanesulfinylacetic acidbenzhydrylsulfinylacetic acidAcetic acid, ((diphenylmethyl)sulfinyl)-[(RS)-(Diphenylmethyl)sulfinyl]acetic Acid
Database identifiers
- CAS
112111-44-1、112111-45-2、63547-24-0- PubChem CID
- 3085267
- DTXSID
DTXSID60979768- ChEMBL
CHEMBL3544654- ChEBI
CHEBI:178165- UNII
- 54N37HN7N4
- EC Number
- 691-787-5
- Nikkaji
- J450.828I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 118 · 118-120℃
- Boiling point
- 539.2 · 539.2±50.0 °C(Predicted)
- Density
- 1.327 · 1.327
- Flash point
- 2 ℃ · 2℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.83 · 2.83±0.10(Predicted)
- color
- White to off-white
- BRN
- 665098 · 665098
- Major Application
- forensics and toxicology
- InChI
- 1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
- InChIKey
- QARQPIWTMBRJFX-UHFFFAOYSA-N
- SMILES
- OC(=O)CS(=O)C(c1ccccc1)c2ccccc2
- FDA UNII
- 54 N37HN7N4 · 54N37HN7N4
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi,Xn,F
- Risk Statements
- 41 · 41-36-20/21/22-11
- Safety Statements
- 26 · 26-39-36/37-16
- RIDADR
- 1648 · UN 1648 3 / PGII
- WGK Germany
- 2 · 2
- HS Code
- 2930902000 · 2930902000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.
Danger
H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (97.6%)
Safety data
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- hs_code
- 2930902000
- risk_code
- 41-36-20/21/22-11
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi,Xn,F
- safety_code
- 26-39-36/37-16
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H318
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA metabolite of Modafinil, a central nervous system vigilance promoting agent, which possesses neuroprotective properties
General DescriptionModafinil acid is the major metabolite of modafinil, an analeptic drug sold under the brand names Provigil or Modavigil and approved by the US FDA for the treatment of narcolepsy, shift work sleep disorder, and excessive daytime sleepiness. Modafinil, a well known nootropic drug, is often used as a performance-enhancing drug in academics and sports.
Upstream & downstream products
Upstream raw materials
Suppliers77 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
深圳市思美泉生物科技有限公司17683743113;18038040196 · [email protected]
医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
上海明褀化学有限公司86-21-60936353
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
湖北隆信化工实业有限公司15271551270 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
坛墨质检科技股份有限公司19850211281 · [email protected]
海南瀚海致远生物科技有限公司18171012772 · [email protected]
广州和为医药科技有限公司17612033329 17612033329
河南誉康卓宁进出口有限公司13393721940 · [email protected]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
湖北美钡新材料有限公司18271819653 · [email protected]
BOC Sciences16314854226 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
BOC Sciences[email protected]
武汉曙欧科技有限公司17792809151;18872220797 · [email protected]
泰安市嘉叶生物科技有限公司15318151873;13127280945 · [email protected]
深圳市祥根生物医药有限公司0755-28967200 13631290199 · [email protected]
深圳纽柯尔化学技术有限公司13612807752 · [email protected]
上海相辉医药科技有限公司[email protected]
佛山晟熠生物科技有限公司18064670521 · [email protected]
山东英朗化工有限公司15763463371 15265310975 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
Additional notes
DefinitionChEBI: Modafinil acid is a diarylmethane.
Related reactions
14 records
Compound notes
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