1-(INDOL-3-YL)-2-메틸프로판-2-아민

1-(1H-indol-3-yl)-2-methylpropan-2-amine

HCID 9353CAS 304-53-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(N)Cc1c[nH]c2ccccc12
InChIKey: WREHPEFXXFJIIJ-UHFFFAOYSA-N
분자식: C12H16N2
평균 분자량: 188.27 g/mol
단동위원소 질량: 188.13134852

이름 및 식별자

우선 이름: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
IUPAC: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
현지명: 1-(INDOL-3-YL)-2-메틸프로판-2-아민
영어명: 1-(Indol-3-yl)-2-methylpropan-2-amine
분자식: C12H16N2
분자량: 188.27

이름 및 동의어

1-(1H-indol-3-yl)-2-methylpropan-2-amineRefChem:420065800-136-8304-53-0INDOLE, 3-(2-AMINO-2-METHYLPROPYL)-MFCD01719186a,a-Dimethyltryptaminealpha,alpha-DimethyltryptamineBRN 01278331H-Indole-3-ethanamine, alpha,alpha-dimethyl-Ro 3-1638ADiMT freebase

이름 더 보기

1-(INDOL-3-YL)-2-메틸프로판-2-아민α,α-Dimethyltryptamine3-(2-amino-2-methylpropyl)-indol3-(2-Amino-2,2-dimethylethyl)indole1H-Indole-3-ethanamine, α,α-dimethyl-1-(Indol-3-yl)-2-methylpropan-2-amine

alpha,alpha-Dimethyl-1H-indole-3-ethanamine; 1-(1H-Indol-3-yl)-2-methylpropan-2-amine; 3-(2-Amino-2,2-dimethylethyl)indole; alpha,alpha-Dimethyl-3-indoleethanamine; Ro 3-16381H-Indole-3-ethanamine,a,a-dimethyl-5-22-10-00183 (Beilstein Handbook Reference)SCHEMBL4100216SCHEMBL9794857SCHEMBL30354035DTXSID10184481WREHPEFXXFJIIJ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 304-53-0
PubChem CID: 9353
DTXSID: DTXSID10184481
EC Number: 800-136-8

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 41.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 130 · 130-131℃
끓는 점: 349 · 349.0±17.0 °C(Predicted)
밀도: 1.098 · 1.098±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Storage temp. -20°C
용해도: 3 · MeOH, CHCl3, DMSO에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 17.52 · 17.52±0.30(Predicted)
색상: 회백색

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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, P317, 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 4 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 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (75%)；Acute Tox. 4 (25%)；STOT SE 3 (50%)

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야

용도α,α-Dimethyltryptamine is an intermediate in the synthesis of Bucindolol (B689430) which is a high-affinity, competitive beta blocker used in the treatment of congestive heart failure and hypertension.