CAS 244-63-3 Beta-Carboline (HCID 64961)

기본 정보

CAS: 244-63-3
표준 SMILES: c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
분자식: C11H8N2
평균 분자량: 168.19 g/mol
단동위원소 질량: 168.06874826

개요

Beta-carboline is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a mancude organic heterotricyclic parent and a member of beta-carbolines.

이름 및 식별자

우선 이름: Beta-Carboline
IUPAC: 9H-pyrido[3,4-b]indole
영어명: 9H-PYRIDO[3,4-B]INDOLE
분자식: C11H8N2
분자량: 168.19

이름 및 동의어

9H-Pyrido[3,4-B]indoleNorharman244-63-3Norharmanebeta-CarbolineCarbazoline2,9-Diazafluorene2-Azacarbazole9H-Pyrido(3,4-B)indoleDTXSID202107094HMA1I78OCHEBI:109895

이름 더 보기

β-carbolineB-CARBOLINEPyridoindoleNSC 8441NSC 844179H-BETA-CA

NSC-84417DTXCID201070norhormaneRefChem:8547302-hydroxy-1,3,5,6,11,11b-hexahydroindolizino(8,7-b)indole-2-carboxylic acid205-959-09H-Beta-carboline2H-Pyrido[3,4-b]indole

데이터베이스 식별자

CAS: 244-63-3
PubChem CID: 64961
DTXSID: DTXSID2021070
ChEMBL: CHEMBL275224
ChEBI: CHEBI:109895
UNII: 94HMA1I78O
EC Number: 205-959-0
Nikkaji: J1.605.351A、J10.931B

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 193

실험 및 물리화학적 성질

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP3.17

Solubility>25.2 [ug/mL] (The mean of the results at pH 7.4)

Melting Point199 °C

Physical DescriptionSolid

Collision Cross Section · 2건

132.2 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

139.48 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 199 · 199-201 °C
끓는 점: 287.13 °C · 287.13°C (rough estimate)
밀도: 1.1722 · 1.1722 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO (약간 용해됨), 에틸아세테이트 (약간 용해됨), 메탄올 (약간 용해됨)
산도 계수 (pKa): 15.44 · 15.44±0.30(Predicted)

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

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: UU9350000
ridadr: 3261
독성: dnd-hmn:hla 50 mmol/L MUREAV 89,95,81
HS 번호: 29339900
risk_code: 22
hazard_code: Xn
safety_code: 36/37/39-26-22
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.

Toxic substances from microorganisms, plants or animals that interfere with the functions of the nervous system. Most venoms contain neurotoxic substances. Myotoxins are included in this concept.