4-(2-(7-Amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol

HCID 176407CAS 139180-30-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
분자식: C16H15N7O2
평균 분자량: 337.34 g/mol
단동위원소 질량: 337.12872272

개요

4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol is a diamino-1,3,5-triazine.

이름 및 식별자

우선 이름: 4-(2-(7-Amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol
IUPAC: 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
영어명: ZM 241385
분자식: C16H15N7O2
분자량: 337.34

이름 및 동의어

RefChem:5113454-(2-(7-amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol139180-30-6ZM241385ZM 241385ZM-2413854-(2-((7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol5NIC36BO71CHEMBL1131424-(2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenolZM-241,3854-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

이름 더 보기

CS-2353ZM241385, 10 mM in DMSOZM 241385, A2A antagonistAdenosine A2A Receptor Antagonist I, ZM 2413854-(2-[7-AMINO-2-(2-FURYL)[1,2,4]TRIAZOLO[2,3-A][1,3,5]TRIAZIN-5-YLAMINO]ETHYL)PHENO

Phenol, 4-[2-[[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-MFCD00908394C16H15N7O24-(2-(7-Amino-2-(2-furyl)(1,2,4)triazolo(2,3-a)(1,3,5)triazin-5-ylamino)ethyl)phenol4-(2-(7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethyl)phenol4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol4-{2-[(7-Amino-2-Furan-2-Yl[1,2,4]triazolo[1,5-A][1,3,5]triazin-5-Yl)amino]ethyl}phenolPhenol, 4-(2-((7-amino-2-(2-furanyl)(1,2,4)triazolo(1,5-a)(1,3,5)triazin-5-yl)amino)ethyl)-

데이터베이스 식별자

CAS: 139180-30-6
PubChem CID: 176407
DTXSID: DTXSID80160954
ChEMBL: CHEMBL113142
ChEBI: CHEBI:92361
UNII: 5NIC36BO71
EC Number: 689-671-4
Nikkaji: J679.659A

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 127 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 8
회전 가능 결합 수: 5
무거운 원자 수: 25
형식 전하: 0
복잡도: 435

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

밀도: 1.59 · 1.59±0.1 g/cm3(Predicted)
저장 조건: room temp
용해도: 15 mg/mL · DMSO: >15mg/mL
산도 계수 (pKa): 10.03 · 10.03±0.15(Predicted)
물리적 상태: 가루
색상: 흰색에서 황갈색까지
InChI: InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(CCNC2N=C(N)N3N=C(C4=CC=CO4)N=C3N=2)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

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 38 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: 46
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

[(2-furanylcarbonyl)amino]-LUF5443 5-Furan-2-yl-3-methyl-1H-[1,2,4]triazole 2-(furan-2-yl)-5-(methylsulfonyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine 1H-1,2,4-Triazol-3-amine,5-(2-furanyl)-(9CI)2-풀로일히드라진 2-푸로니트릴 티라민

공급사50 곳

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]

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