5-Nitroisoquinoline

HCID 69085CAS 607-32-9

기본 정보

표준 SMILES: O=[N+]([O-])c1cccc2cnccc12
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
분자식: C9H6N2O2
평균 분자량: 174.16 g/mol
단동위원소 질량: 174.04292743

이름 및 식별자

우선 이름: 5-Nitroisoquinoline
IUPAC: 5-nitroisoquinoline
영어명: 5-Nitroisoquinoline
분자식: C9H6N2O2
분자량: 174.16

이름 및 동의어

5-Nitroisoquinoline607-32-9DTXSID00209511RefChem:103271DTXCID50132002210-133-8Isoquinoline, 5-nitro-5-Nitro-isoquinolineMFCD00006905MLS002637661NSC 3017Maybridge1_001820

이름 더 보기

Isoquinoline,5-nitro-5-Nitroisoquinoline 98%5-Nitroisoquinoline?New5-Nitroisoquinoline, 98+%5-Nitroisoquinoline98%Or99%5-Nitroisoquinoline, 98% 10GR5-Nitroisoquinoline in isooctane5-Nitroisoquinoline ISO 9001：2015 REACH

5-Nitroisoquinoline, 98%Oprea1_032003CHEMBL353253SCHEMBL1010663SCHEMBL4854082SCHEMBL29674805HMS546K16PYGMPFQCCWBTJQ-UHFFFAOYSA-

데이터베이스 식별자

CAS: 607-32-9
PubChem CID: 69085
DTXSID: DTXSID00209511
ChEMBL: CHEMBL353253
EC Number: 210-133-8
Nikkaji: J74D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 58.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 106 · 106-109 °C (lit.)
끓는 점: 305.12 °C · 305.12°C (rough estimate)
밀도: 1.3146 · 1.3146 (rough estimate)
굴절률: 1.5651 · 1.5651 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.55 · 3.55±0.13(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Amber to Dark green
BRN: 134858 · 134858
InChI: 1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc2cnccc12

화학적 성질

light yellow crystal powder

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 43 reports by companies from 3 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: 29334900
risk_code: 36/37/38-38-20/21/22-40
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39-36-22
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도5-Nitroisoquinoline (cas# 607-32-9) is a compound useful in organic synthesis.

일반 설명5-Nitroisoquinoline reacted with vinylmagnesium bromide to form a number of pyrroloisoquinolines. 5-Nitroisoquinoline derivatives (potential antimalarial drugs) were evaluated for mutagenic (MUT) and chromosome-damaging (CHR) activities by the Salmonella test.