C-(1H-INDOL-5-YL)-메틸라민

(1H-indol-5-yl)methanamine

HCID 54791CAS 81881-74-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NCc1ccc2[nH]ccc2c1
InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
분자식: C9H10N2
평균 분자량: 146.19 g/mol
단동위원소 질량: 146.08439833

이름 및 식별자

우선 이름: (1H-indol-5-yl)methanamine
IUPAC: 1H-indol-5-ylmethanamine
현지명: C-(1H-INDOL-5-YL)-메틸라민
영어명: C-(1H-Indol-5-yl)-methylamine
분자식: C9H10N2
분자량: 146.19

이름 및 동의어

(1H-Indol-5-yl)methanamine1H-Indole-5-methanamineRefChem:392744693-668-381881-74-51H-indol-5-ylmethanamine5-(Aminomethyl)indole5-Aminomethyl indole1-(1H-indol-5-yl)methanamineC-(1H-INDOL-5-YL)-METHYLAMINE5-aminomethylindoleINDOLE, 5-(AMINOMETHYL)-

이름 더 보기

C-(1H-INDOL-5-YL)-메틸라민Indole-5-methanamineINDOLE-5-METHYLAMINE5-(aminomethyl)-indol((Indol-5-yl)Methyl)aMine

(1H-indol-5-yl)methylamineMFCD01719220indol-5-ylmethylamine5-Aminomethyl-1H-indole1H-Indol-5-ylmethylamineSCHEMBL8795681~{H}-indol-5-ylmethanamineSTK501433

데이터베이스 식별자

CAS: 81881-74-5
PubChem CID: 54791
DTXSID: DTXSID70231445
ChEMBL: CHEMBL5093963
EC Number: 693-668-3
Nikkaji: J2.662.765F

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 41.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 114 · 114-122 °C
끓는 점: 335.6 · 335.6±17.0 °C(Predicted)
밀도: 1.199 · 1.199±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: solid
산도 계수 (pKa): 17.07 · 17.07±0.30(Predicted)
InChI: InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(CN)C=C2)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (95.1%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
rtecs: NL4461500
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-(AMinoMethyl)indole has been used as reactant for preparation of:• and HIV-1 integrase inhibitors targeting the catalytic domain and its ability for interaction with LEDGF/p751•