CAS 946198-89-6 tert-Butyl 4-chloro-5,6-dihydropyrido(4',3':4,5)thieno(2,3-d)pyrimidine-7(8H)-carboxylate (HCID 49788563)

기본 정보

CAS: 946198-89-6
표준 SMILES: CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIKey: GIBDUINSURSICA-UHFFFAOYSA-N
분자식: C14H16ClN3O2S
평균 분자량: 325.8 g/mol
단동위원소 질량: 325.06517543

이름 및 식별자

우선 이름: tert-Butyl 4-chloro-5,6-dihydropyrido(4',3':4,5)thieno(2,3-d)pyrimidine-7(8H)-carboxylate
IUPAC: tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
영어명: tert-butyl 4-chloro-5,6-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(8H)-carboxylate7(6H)-carboxylic acid
분자식: C14H16ClN3O2S
분자량: 325.81

이름 및 동의어

tert-Butyl 4-chloro-5,6-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(8H)-carboxylatetert-Butyl 4-chloro-5,6-dihydropyrido(4',3':4,5)thieno(2,3-d)pyrimidine-7(8H)-carboxylateRefChem:894004881-442-9946198-89-6MFCD09754437tert-butyl 4-chloro-5,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate4-Chloro-5,8-dihydro-6H-9-thia-1,3,7-triaza-fluorene-7-carboxylic acid tert-butyl esterPyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylic acid, 4-chloro-5,8-dihydro-, 1,1-dimethylethyl estertert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylatetert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,]trideca-1(9),2(7),3,5-tetraene-11-carboxylatetert-butyl 4-chloro-5,6-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(8H)-carboxylate7(6H)-carboxylic acid

이름 더 보기

tert-butyl 4-chloro-5,6-dihydropyrido 4',3']trideca-1(9),2(7),3,5-tetraene-11-carboxylatetert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.0²4,5 thieno 2,3-d pyrimidine-7(8H)-carboxylate7(6H)-carboxylic acid

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 83.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 418

물리화학적 성질

끓는 점: 465.4 · 465.4±45.0 °C(Predicted)
밀도: 1.377 · 1.377±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 0.7 · 0.70±0.20(Predicted)

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.