(ベンズヒドリルスルフィニル)酢酸

Modafinil acid

HCID 3085267CAS 112111-44-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChIKey: QARQPIWTMBRJFX-UHFFFAOYSA-N
分子式: C15H14O3S
平均分子量: 274.3 g/mol
単同位体質量: 274.06636531

概要

Modafinil acid is a diarylmethane.

名称と識別子

優先名称: Modafinil acid
IUPAC: 2-benzhydrylsulfinylacetic acid
現地名: (ベンズヒドリルスルフィニル)酢酸
英語名: 2-Benzhydrylsulphinylacetic acid
分子式: C15H14O3S
分子量: 274.33

名称と別名

63547-24-0Modafinil AcidBenzyhydrylsulfinylacetic acidCrl 40467Crl-4046754N37HN7N4RefChem:9260192-(benzhydrylsulfinyl)acetic acidModafinil Carboxylate2-benzhydrylsulfinylacetic acidModafinic Acid2-Benzhydrylsulphinylacetic acid

名称をさらに表示

(ジフェニルメチルスルフィニル)酢酸モダフィニル酸(ベンズヒドリルスルフィニル)酢酸モダフィニン酸2-(ジフェニルメチルスルフィニル)酢酸カルボン酸モダフィニルMODAFINIL RELATED COMPOUND A (2-[(ジフェニルメチル)スルフィニル]酢酸)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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.4
極性表面積: 73.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 19
形式電荷: 0
複雑度: 299

物理化学的性質

融点: 118 · 118-120℃
沸点: 539.2 · 539.2±50.0 °C(Predicted)
比重(密度): 1.327 · 1.327
闪点: 2 ℃ · 2℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 2.83 · 2.83±0.10(Predicted)
色: White to off-white
BRN: 665098 · 665098
主な用途: 法医学と毒物学
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

化学的性質

化学的特性Off-White to Pale Pink Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesEye Dam. 1 (97.6%)

安全データ

wgk: 2
ridadr: UN 1648 3 / PGII
hs_code: 2930902000
risk_code: 41-36-20/21/22-11
hazard_code: Xi,Xn,F
safety_code: 26-39-36/37-16
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Tissue LocationsKidney

Cellular LocationsCytoplasm

応用分野 · 2 件

使用A metabolite of Modafinil, a central nervous system vigilance promoting agent, which possesses neuroprotective properties

一般的な説明Modafinil 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.