5-Amino-1,2,3,4-tetrahydroisoquinoline

HCID 16217499CAS 115955-90-3

기본 정보

표준 SMILES: Nc1cccc2c1CCNC2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
분자식: C9H12N2
평균 분자량: 148.2 g/mol
단동위원소 질량: 148.10004838

이름 및 식별자

우선 이름: 5-Amino-1,2,3,4-tetrahydroisoquinoline
IUPAC: 1,2,3,4-tetrahydroisoquinolin-5-amine
영어명: 8-Bromo-2,3,4,9-tetrahydrocarbazol-1-one
분자식: C9H12N2
분자량: 148.21

이름 및 동의어

5-Amino-1,2,3,4-tetrahydroisoquinolineRefChem:531925626-964-81,2,3,4-Tetrahydroisoquinolin-5-amine115955-90-31,2,3,4-TETRAHYDRO-ISOQUINOLIN-5-YLAMINEMFCD026841855-ISOQUINOLINAMINE, 1,2,3,4-TETRAHYDRO-CHEMBL32376245-1,2,3,4-tetrahydroisoquinolylamine1,2,3,4-Tetrahydro-5-aminoisoquinolineSCHEMBL329571

이름 더 보기

5-Aminotetrahydroisoquinoline5-Amino-1,2,3,4-terahydroisoquinoline8-Bromo-2,3,4,9-tetrahydrocarbazol-1-one5-Amino-1,2,3,4-tetrahydroisoquinoline 98%1,2,3,4-TETRAHYDRO-5-AMINOISOQUINOLINE,98%

SCHEMBL586954SCHEMBL29771844DTXSID50584421ZSHCQIHYOFRGNI-UHFFFAOYSA-NBDBM50008914SBB051997AKOS006348055AB12578

데이터베이스 식별자

CAS: 115955-90-3
PubChem CID: 16217499
DTXSID: DTXSID50584421
ChEMBL: CHEMBL3237624
EC Number: 626-964-8

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 38.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 150 · 150-155 °C (lit.)
끓는 점: 309.5 · 309.5±42.0 °C(Predicted)
밀도: 1.101 · 1.101±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 9.57 · 9.57±0.20(Predicted)
InChI: 1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
SMILES: Nc1cccc2CNCCc12

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1,2,3,4-Tetrahydroisoquinolin-5-amine is used in preparation Quinolinyl and Quinazolinyl Benzenesulfamides and analogs as ectonucleotide ENPP-1 inhibitors as antitumor antiviral.