2,2-Dimethylpropanethioamide

HCID 3031130

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 630-22-8
표준 SMILES: CC(C)(C)C(N)=S
InChIKey: FJZJUSOFGBXHCV-UHFFFAOYSA-N
분자식: C5H11NS
평균 분자량: 117.22 g/mol
단동위원소 질량: 117.06122035

이름 및 식별자

우선 이름: 2,2-Dimethylpropanethioamide
IUPAC: 2,2-dimethylpropanethioamide
영어명: 2,2-Dimethylthiopropionamide
분자식: C5H11NS
분자량: 117.21

이름 및 동의어

2,2-dimethylpropanethioamide630-22-8DTXSID00388714RefChem:441460DTXCID60339681677-829-52,2-Dimethylthiopropionamide2,2,2-TrimethylthioacetamideMFCD09742834thiopivalamidePropanethioamide, 2,2-dimethyl-NSC-381432

이름 더 보기

NSC 381432NeopentanethioamideDalafenil Impurity 4Dabrafenib Impurity 242,2-DIMETHYLTHIOPROPIOMIDE2,2-Trimethylthioacetamide2,2,2-Trimethylthioacetamide,

Dabrafenib related; GW 441956XA6BU74S3WN2,2-dimethyl-thiopropionamide2,2-dimethylthio propionamideSCHEMBL10260122,2,2-DimethylthiopropionamideNIOSH/UE4523000SCHEMBL12102191

데이터베이스 식별자

CAS: 630-22-8
PubChem CID: 3031130
DTXSID: DTXSID00388714
UNII: A6BU74S3WN
EC Number: 677-829-5
Nikkaji: J134.572I

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 58.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 80.6

물리화학적 성질

녹는점: 117 · 117-119℃ (ethyl acetate hexane )
끓는 점: 162.1 · 162.1±23.0℃ (760 Torr)
밀도: 0.978 · 0.978±0.06 g/cm3 (20 ºC 760 Torr)
인화점: 51.9 · 51.9±22.6℃
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 13.33 · 13.33±0.29(Predicted)
색상: 하얀색
수용성: 물에 용해됨(10g/L)(25°C).
InChI: InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
InChIKey: FJZJUSOFGBXHCV-UHFFFAOYSA-N
SMILES: C(N)(=S)C(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 06-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30692

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2930909899

화학 및 산업

응용 분야 · 1건

용도2,2-Dimethylthiopropionamide is used as a reagent to synthesize Dabrafenib, an inhibitor of BRAF kinase that is used to treat BRAF V600-mutation positive carcinoma. BRAF is a gene that mediates cell growth and is activated by mutations caused by cancer. 2,2-Dimethylthiopropionamide is also used as a reagent to prepare sulfonyl-substituted 4,5-diarylthiazoles, compounds that act as cyclooxygenase-2 inhibitors (anti-inflammatory agents).