3-하이드록시메틸-베타-카르볼린

3-Hydroxymethyl-beta-carboline

HCID 5353338

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 65474-79-5
표준 SMILES: OCc1cc2c(cn1)[nH]c1ccccc12
InChIKey: CPBYHTDUBNSBQM-UHFFFAOYSA-N
분자식: C12H10N2O
평균 분자량: 198.22 g/mol
단동위원소 질량: 198.07931294

개요

9H-pyrido[3,4-b]indol-3-ylmethanol is a member of beta-carbolines.

이름 및 식별자

우선 이름: 3-Hydroxymethyl-beta-carboline
IUPAC: 9H-pyrido[3,4-b]indol-3-ylmethanol
현지명: 3-하이드록시메틸-베타-카르볼린
영어명: 3-HYDROXYMETHYL-BETA-CARBOLINE
분자식: C12H10N2O
분자량: 198.22

이름 및 동의어

65474-79-53-hydroxymethyl-beta-carboline00QJ5EQT3E9H-pyrido(3,4-b)indole-3-methanol9H-Pyrido[3,4-b]indole-3-methanolDTXSID20215795RefChem:502572DTXCID501382869H-pyrido[3,4-b]indol-3-ylmethanol(9H-pyrido[3,4-b]indol-3-yl)methanol3-Hydroxymethyl-|A-carboline3-HYDROXYMETHYL-b-CARBOLINE

이름 더 보기

3-하이드록시메틸-베타-카르볼린3-Hydroxymethyl-β-carboline(9H-B-CARBOLIN-3-YL)-METHANOL3-HYDROXYMETHYL-B-CARBOLINE (3-HMC)

3-HMC{9H-PYRIDO[3,4-B]INDOL-3-YL}METHANOLPrestwick_970UNII-00QJ5EQT3E3-(hydroxymethyl)-beta-carboline(9H-beta-Carbolin-3-yl)-methanolMFCD00055074Biomol-NT_000286

데이터베이스 식별자

CAS: 65474-79-5
PubChem CID: 5353338
DTXSID: DTXSID20215795
ChEMBL: CHEMBL1608978、CHEMBL417982
ChEBI: CHEBI:114188
UNII: 00QJ5EQT3E
EC Number: 817-069-5
Nikkaji: J546.806J

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 48.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 225 · 225-228°
끓는 점: 466 · 466.0±30.0 °C(Predicted)
밀도: 1.385 · 1.385±0.06 g/cm3(Predicted)
산도 계수 (pKa): 13 · 13+-.0.10(Predicted)
물리적 상태: 노란색 고체.

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.