3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione

HCID 78766CAS 5081-87-8

기본 정보

표준 SMILES: O=c1[nH]c2ccccc2c(=O)n1CCCl
InChIKey: HWFSVCPXNLEACG-UHFFFAOYSA-N
분자식: C10H9ClN2O2
평균 분자량: 224.64 g/mol
단동위원소 질량: 224.03525521

이름 및 식별자

우선 이름: 3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
IUPAC: 3-(2-chloroethyl)-1H-quinazoline-2,4-dione
영어명: 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione
분자식: C10H9ClN2O2
분자량: 224.64

이름 및 동의어

3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedioneEINECS 225-795-33-(2-Chloroethyl)(1H,3H)quinazoline-2,4-dioneRefChem:490876225-795-35081-87-83-(2-chloroethyl)quinazoline-2,4(1h,3h)-dione3-(2-chloroethyl)-1H-quinazoline-2,4-dioneMFCD00044732DTXSID50577573-(2-chloroethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione2,4(1H,3H)-Quinazolinedione, 3-(2-chloroethyl)-

이름 더 보기

TIMTEC-BB SBB003327LABOTEST-BB LT004408223-(2-CHLOROETHYL)QUINAZOLIN-2,4-DIONE3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione,99%3-(2-CHLOROETHYL)-2,4(1H,3H)-QUINAZOLINE- DIONE 99%

3-(2-Chloro-ethyl)-1H-quinazoline-2,4-dione3-(2-chloroethyl)-2-hydroxy-4(3H)-quinazolinoneC8N42EH58LCHEMBL159446SCHEMBL4199990DTXCID6031546SCHEMBL305812533-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline

데이터베이스 식별자

CAS: 5081-87-8
PubChem CID: 78766
DTXSID: DTXSID5057757
ChEMBL: CHEMBL159446
UNII: C8N42EH58L
EC Number: 225-795-3
Nikkaji: J203.288K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 49.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 283

물리화학적 성질

녹는점: 195 · 195-197 °C (lit.)
밀도: 1.358 · 1.358
증기압: 0 · 0-0Pa at 20-25℃
굴절률: 1.579 · 1.5790 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): 12 · 12+-.0.20(Predicted)
InChI: 1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
InChIKey: HWFSVCPXNLEACG-UHFFFAOYSA-N
SMILES: ClCCN1C(=O)Nc2ccccc2C1=O
LogP: 1.4 at · 1.4 at pH7

화학적 성질

WHITE TO SLIGHTLY GREY CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 21-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19396

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29335995
risk_code: 45-23/24/25-22
hazard_code: T,Xn
safety_code: 53-36/37/39-24/25-23
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione is used in preparation of Ketanserin.

일반 설명3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione is a quinazolinedione derivative. It has been synthesized by reacting ethyl-2-aminobenzoate with ethyl chloroformate and ethanol amine.