4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

HCID 295769CAS 770-31-0

기본 정보

표준 SMILES: CSc1ncc(C=O)c(N)n1
InChIKey: FGONQMFYFJRAIG-UHFFFAOYSA-N
분자식: C6H7N3OS
평균 분자량: 169.21 g/mol
단동위원소 질량: 169.03098284

이름 및 식별자

우선 이름: 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC: 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde
영어명: 4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde
분자식: C6H7N3OS
분자량: 169.2

이름 및 동의어

4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehydeRefChem:517592983-855-0770-31-04-amino-2-(methylthio)pyrimidine-5-carbaldehyde4-AMINO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE4-AMINO-2-(METHYLTHIO)-5-PYRIMIDINECARBOXALDEHYDE4-amino-2-methylsulfanylpyrimidine-5-carbaldehydeMFCD086694385-PYRIMIDINECARBOXALDEHYDE, 4-AMINO-2-(METHYLTHIO)-4-amino-2-methylsulfanyl-pyrimidine-5-carbaldehyde4-amino-2-methylsulfanyl-pyrimidine-5-carboxaldehyde

이름 더 보기

Benzene,1-ethenyl-8-nitro-2-METHYLTHIO 4-AMINO 5-FORMYL PYRIMIDINE4-AMINO-2-METHYLTHIO-PYRIMIDINE-5-CARBALDEHYDE4-aMino-2-Methanesulfanyl-pyriMidine-5-carboxaldehyde4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde ISO 9001：2015 REACH

NSC165376SCHEMBL1168107DTXSID00304313FGONQMFYFJRAIG-UHFFFAOYSA-NAKOS005266485CS-W003536EBC-465051NSC-165376

데이터베이스 식별자

CAS: 770-31-0
PubChem CID: 295769
DTXSID: DTXSID00304313
EC Number: 983-855-0

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 94.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 144

물리화학적 성질

녹는점: 183 · 183-184 °C
끓는 점: 379.7 · 379.7±27.0 °C(Predicted)
밀도: 1.37 · 1.37
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 2.5 · 2.50±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
InChIKey: FGONQMFYFJRAIG-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C=O)C(N)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933599590

화학 및 산업

응용 분야

용도4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde can be used for the preparation of pyridopyrimidines and naphthyridines as inhibitors of Akt kinase for the treatment of cancer.