5-브로모그라민

Indole, 5-bromo-3-(dimethylamino)methyl-

HCID 13249CAS 830-93-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN(C)Cc1c[nH]c2ccc(Br)cc12
InChIKey: FSERHDPEOFYMMK-UHFFFAOYSA-N
분자식: C11H13BrN2
평균 분자량: 253.14 g/mol
단동위원소 질량: 252.02621052

이름 및 식별자

우선 이름: Indole, 5-bromo-3-(dimethylamino)methyl-
IUPAC: 1-(5-bromo-1H-indol-3-yl)-N,N-dimethylmethanamine
현지명: 5-브로모그라민
영어명: 5-Bromogramine
분자식: C11H13BrN2
분자량: 253.14

이름 및 동의어

5-BromogramineINDOLE, 5-BROMO-3-(DIMETHYLAMINO)METHYL-NSC 733861H-Indole-3-methanamine, 5-bromo-N,N-dimethyl-BRN 0160259DTXSID802321204-22-00-04316 (Beilstein Handbook Reference)RefChem:790957DTXCID801546111H-Indole-3-methanamine, 5-bromo-N,N-dimethyl-(9CI)624-136-0830-93-3

이름 더 보기

5-브로모그라민5-bromo-3-(dimethylamino)methyl-indol5-BROMO-3-DIMETHYLAMINOMETHYL-1H-INDOLEN-[(5-bromo-1H-indol-3-yl)methyl]-N,N-dimeN-[(5-bromo-1H-indol-3-yl)methyl]-N,N-dimethylamine

1-(5-bromo-1H-indol-3-yl)-N,N-dimethylmethanamineMFCD00055980[(5-Bromo-1H-Indol-3-Yl)Methyl]Dimethylamine5-bromo-3-(dimethylaminomethyl)indole5-bromogramine crystalline5-Bromo-N,N-dimethyl-1H-Indole-3-methanamineNSC733861-(5-bromo-1H-indol-3-yl)-N,N-dimethyl-methanamine

데이터베이스 식별자

CAS: 830-93-3
PubChem CID: 13249
DTXSID: DTXSID80232120
ChEMBL: CHEMBL1253697
EC Number: 624-136-0
Nikkaji: J41.032B

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 19 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 196

물리화학적 성질

녹는점: 149.5 · 149.5-150 °C
끓는 점: 346.9 · 346.9±27.0 °C(Predicted)
밀도: 1.449 · 1.449±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
산도 계수 (pKa): 16.04 · 16.04±0.30(Predicted)
물리적 상태: 분말 또는 결정성 분말
색상: 흰색에서 황백색까지
InChI: InChI=1S/C11H13BrN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3
InChIKey: FSERHDPEOFYMMK-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C(CN(C)C)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.