12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraene

HCID 789817CAS 300816-22-2

기본 정보

표준 SMILES: Clc1ncnc2sc3c(c12)CCC3
InChIKey: JKXJMJPJOYMQSK-UHFFFAOYSA-N
분자식: C9H7ClN2S
평균 분자량: 210.68 g/mol
단동위원소 질량: 210.0018469

이름 및 식별자

우선 이름: 12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraene
IUPAC: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
영어명: 4-CHLORO-6,7-DIHYDRO-5H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDINE
분자식: C9H7ClN2S
분자량: 210.68

이름 및 동의어

4-chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene4-Chloro-6,7-dihydro-5H-cyclopenta(4,5)thieno(2,3-d)pyrimidine12-Chloro-7-thia-9,11-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),2(6),8,10-tetraeneRefChem:437329674-830-2300816-22-24-Chloro-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indeneMFCD0057240012-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene4-chloro-5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiopheneSCHEMBL11742

이름 더 보기

AKOS B018703AKOS BBS-00004608BUTTPARK 99\57-79ART-CHEM-BB B0187035H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDINE, 4-CHLORO-6,7-DIHYDRO-4-Chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine,96%

DTXSID90355031JKXJMJPJOYMQSK-UHFFFAOYSA-NHMS1579D08ALBB-0323995H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine,4-chloro-6,7-dihydro-SBB031745STK838715AKOS000122278

데이터베이스 식별자

CAS: 300816-22-2
PubChem CID: 789817
DTXSID: DTXSID90355031
EC Number: 674-830-2
Nikkaji: J2.846.699D

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 54 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 214

물리화학적 성질

녹는점: 108 °C · 108 °C
끓는 점: 355.6 · 355.6±37.0 °C(Predicted)
밀도: 1.499 · 1.499±0.06 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, sealed storage, away from moisture
산도 계수 (pKa): 0.82 · 0.82±0.20(Predicted)

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.