3,5-디메틸피롤-2-카르복스알데히드

3,5-Dimethyl-1H-pyrrole-2-carbaldehyde

HCID 270465CAS 2199-58-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C)c(C=O)[nH]1
InChIKey: RDFZYUOHJBXMJA-UHFFFAOYSA-N
분자식: C7H9NO
평균 분자량: 123.15 g/mol
단동위원소 질량: 123.06841391

이름 및 식별자

우선 이름: 3,5-Dimethyl-1H-pyrrole-2-carbaldehyde
IUPAC: 3,5-dimethyl-1H-pyrrole-2-carbaldehyde
현지명: 3,5-디메틸피롤-2-카르복스알데히드
영어명: 3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde
분자식: C7H9NO
분자량: 123.15

이름 및 동의어

3,5-Dimethyl-1H-pyrrole-2-carbaldehydeDTXSID40296965RefChem:486958DTXCID00248102626-304-92199-58-83,5-Dimethylpyrrole-2-carboxaldehyde3,5-Dimethyl-1H-pyrrole-2-carboxaldehydePYR-9588MFCD001115223,5-Dimethyl-2-pyrrolecarboxaldehyde735209-98-0

이름 더 보기

3,5-디메틸피롤-2-카르복스알데히드1H-PyrSunitinib Impurity 513, 5-dimethyl-2-pyrrolidene2-ForMyl-3,5-diMethylpyrrole3,5-Dimethyl-2-formyl-1H-pyrrole2,4-DiMethylpyrrole-5-carboxaldehyde

Sunitinib Impurity 253,5-Dimethylpyrrole-2-carbaldehydeMethanol, (3,5-dimethyl-2H-pyrrol-2-ylidene)- (9CI)1H-Pyrrole-2-carboxaldehyde, 3,5-dimethyl-2,4-Dimethyl-5-formylpyrrole; 2,4-Dimethylpyrrole-5-carboxaldehyde; 2-Formyl-3,5-dimethylpyrrole;NSC112886(3,5-dimethyl-2h-pyrrol-2-ylidene)methanolSCHEMBL21746

데이터베이스 식별자

CAS: 2199-58-8
PubChem CID: 270465
DTXSID: DTXSID40296965
EC Number: 626-304-9
Nikkaji: J1.959.173E

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 32.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 113

물리화학적 성질

녹는점: 95 · 95-99 °C (lit.)
끓는 점: 237.3 · 237.3±35.0 °C(Predicted)
밀도: 1.099 · 1.099±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 16.23 · 16.23±0.50(Predicted)
색상: 연한 갈색
InChI: InChI=1S/C7H9NO/c1-5-3-6(2)8-7(5)4-9/h3-4,8H,1-2H3
InChIKey: RDFZYUOHJBXMJA-UHFFFAOYSA-N
SMILES: N1C(C)=CC(C)=C1C=O

화학적 성질

Colorless solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde is an intermediate used in the synthesis of a series of anaplastic lymphoma kinase (ALK) inhibitors, a new target for therapy of non-small-cell lung cancer (NSCLC).