에틸베타-카볼린-3-카복실레이트

Ethyl Beta-Carboline-3-Carboxylate

HCID 105078CAS 74214-62-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
분자식: C14H12N2O2
평균 분자량: 240.26 g/mol
단동위원소 질량: 240.08987762

개요

9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester is a member of beta-carbolines.

이름 및 식별자

우선 이름: Ethyl Beta-Carboline-3-Carboxylate
IUPAC: ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
현지명: 에틸베타-카볼린-3-카복실레이트
영어명: ETHYL BETA-CARBOLINE-3-CARBOXYLATE
분자식: C14H12N2O2
분자량: 240.26

이름 및 동의어

74214-62-3Ethyl beta-carboline-3-carboxylateEthyl 9H-pyrido[3,4-b]indole-3-carboxylatebeta-CCEbeta-Carboline-3-carboxylic acid ethyl esterEthyl 9H-pyrido(3,4-b)indole-3-carboxylate3-carboethoxy-beta carbolineHYW8K5N21Y9H-Pyrido(3,4-b)indole-3-carboxylic acid, ethyl esterDTXSID70225208Ethyl-beta-carboline-3-carboxylateNSC-610937

이름 더 보기

에틸베타-카볼린-3-카복실레이트β-cceRo 15-2538ethyl β-carboline-3-carboxylateEthyl b-Carboline-3-carboxylateEthyl β-carboline-3-carboxylatebeta-carboline-3-carboxylate ethylEthyl beta-carboline-3-carboxylate 97%Ethyl β-carboline-3-carboxylate (β-CCE)

9H-Pyrido[3,4-b]indole-3-carboxylic acid, ethyl esterpyrido(3,4-b)indole-3-carboxylic acid ethyl esterBC-3-CAEERefChem:596132DTXCID30147699624-676-7MFCD00009730Beta CCE

데이터베이스 식별자

CAS: 74214-62-3
PubChem CID: 105078
DTXSID: DTXSID70225208
ChEMBL: CHEMBL11709、CHEMBL454606
ChEBI: CHEBI:92850
UNII: HYW8K5N21Y
EC Number: 624-676-7
Nikkaji: J22.160K

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 321

실험 및 물리화학적 성질

Solubility7.5 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 228 · 228-230 °C (lit.)
끓는 점: 470.9 · 470.9±25.0 °C(Predicted)
밀도: 1.308 · 1.308±0.06 g/cm3(Predicted)
용해도: DMSO (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.49 · 14.49±0.40(Predicted)
색상: 페일베이지부터 라이트브라운까지
Merck: 13 · 13,3814
InChI: 1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc2c(cn1)[nH]c3ccccc23

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.