Modafinil acid

HCID 3085267CAS 112111-44-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChIKey: QARQPIWTMBRJFX-UHFFFAOYSA-N
분자식: C15H14O3S
평균 분자량: 274.3 g/mol
단동위원소 질량: 274.06636531

개요

Modafinil acid is a diarylmethane.

이름 및 식별자

우선 이름: Modafinil acid
IUPAC: 2-benzhydrylsulfinylacetic acid
영어명: 2-Benzhydrylsulphinylacetic acid
분자식: C15H14O3S
분자량: 274.33

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 73.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 19
형식 전하: 0
복잡도: 299

물리화학적 성질

녹는점: 118 · 118-120℃
끓는 점: 539.2 · 539.2±50.0 °C(Predicted)
밀도: 1.327 · 1.327
인화점: 2 ℃ · 2℃
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: Solid
산도 계수 (pKa): 2.83 · 2.83±0.10(Predicted)
색상: White to off-white
BRN: 665098 · 665098
주요 응용: 법의학 및 독성학
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

화학적 성질

Off-White to Pale Pink Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesEye Dam. 1 (97.6%)

안전 데이터

wgk: 2
ridadr: UN 1648 3 / PGII
HS 번호: 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
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Tissue LocationsKidney

Cellular LocationsCytoplasm

응용 분야 · 2건

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

일반 설명Modafinil 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.