기본 정보
- CAS
99519-84-3- 표준 SMILES
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N- InChIKey
WNRZHQBJSXRYJK-UHFFFAOYSA-N- 분자식
- C17H12Cl3N5O2
- 평균 분자량
- 424.7 g/mol
- 단동위원소 질량
- 423.00565766
개요
Carboxyamidotriazole has been used in trials studying the treatment of Lymphoma, Lung Cancer, Breast Cancer, Kidney Cancer, and Ovarian Cancer, among others.
이름 및 식별자
- 우선 이름
- Carboxyamidotriazole
- IUPAC
- 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
- 영어명
- 5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide
- 분자식
- C17H12Cl3N5O2
- 분자량
- 424.67
이름 및 동의어
Carboxyamidotriazole99519-84-3Carboxyamido-triazoleL651582NSC-6099744-CAI6ST3ZF52WBNSC 6099745-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-triazole-4-carboxamideDTXSID402441081H-1,2,3-Triazole-4-carboxamide, 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
이름 더 보기
MERCK L651582Carboxyamidotriazole >=98% (HPLC)5-amino-1-[4-(4-chlorobenzoyl)-3,5-dichlorobenzyl]-1,2,3-triazole-4-carboxamide5-Amino-1-[4-(4-chlorobenzoyl)-3,5-dichlorobenzyl]-1H-1,2,3-triazole-4-carboxamide1-[3,5-Dichloro-4-(4-chlorobenzoyl)benzyl]-5-amino-1H-1,2,3-triazole-4-carboxamide1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE-5-AMINO-1-[[3,5-DICHLORO-4-(4-CHLOROBENZOYL)PHENYL]METHYL]
5-AMINO-1-[[3,5-DICHLORO-4-(4-CHLOROBENZOYL)PHENYL]METHYL]-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-RefChem:123656DTXCID001665995-amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamideL-651582CAIL-651,582
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 117 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 549
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 200 · 200-202 °C
- 끓는 점
- 685.5 · 685.5±65.0 °C(Predicted)
- 밀도
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- 저장 조건
- 4 °C · Store at +4°C
- 용해도
- 10 mg/mL · DMSO: 가용성10mg/mL(투명 용액)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 14.16 · 14.16±0.50(Predicted)
- 색상
- 흰색에서 베이지색
- InChI
- 1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
- InChIKey
- WNRZHQBJSXRYJK-UHFFFAOYSA-N
- SMILES
- NC(=O)c1nnn(Cc2cc(Cl)c(c(Cl)c2)C(=O)c3ccc(Cl)cc3)c1N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
응용 분야
용도Carboxyamidotriazole is an orally active calcium channel blocker. Carboxyamidotriazole also exhibits inhibition of pro-inflammatory cytokines in tumor associated macrophages as potential anti-cancer m echanism.
공급사54 곳
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
InvivoChem中国13549236410 · [email protected]
관련 반응
13건
화합물 노트
불러오는 중…