1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-

HCID 11790213

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 122852-75-9
표준 SMILES: Cn1c2c(c3ccccc31)C(=O)NCC2
InChIKey: GLHMAFAXJJECMG-UHFFFAOYSA-N
분자식: C12H12N2O
평균 분자량: 200.24 g/mol
단동위원소 질량: 200.09496301

이름 및 식별자

우선 이름: 1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-
IUPAC: 5-methyl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
영어명: 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one
분자식: C12H12N2O
분자량: 200.24

이름 및 동의어

122852-75-92,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one5-Methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-LNH9DX7PRVUNII-LNH9DX7PRVDTXSID704728312,3,4,5-Tetrahydro-5-methyl-1H-pyrido(4,3-b)indol-1-one5-Methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indol-1-one1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-RefChem:197206DTXCID10423645

이름 더 보기

Alosetron InterMediatesAlosetron Related Compound A5-Methyl-3,4-dihydro-2H-pyrido[4,3-b]indol-1(5H)-one1H-PYRIDO[4,3-B]INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-5-MEN-(4-Methyl-2,3-dihydrocyclopenta[b]indol-1-ylidene)hydroxylaMine2,3,4,5-TETRA-HYDRO-5-METHYL-1H-PYRIDO[4,3-B]INDOL-1-ONE(ETHAMBUTOL)

602-898-55-methyl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-oneMFCD08458716Alosetron Impurity 2SCHEMBL918CHEMBL4459534GLHMAFAXJJECMG-UHFFFAOYSA-NCS-M0015

데이터베이스 식별자

CAS: 122852-75-9
PubChem CID: 11790213
DTXSID: DTXSID70472831
ChEMBL: CHEMBL4459534
UNII: LNH9DX7PRV
EC Number: 602-898-5
Nikkaji: J3.701.719A

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 34 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 279

물리화학적 성질

녹는점: 234 · 234-238 °C(Solv: ethanol (64-17-5))
끓는 점: 508 · 508.0±39.0 °C(Predicted)
밀도: 1.31 · 1.31±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-30°C
산도 계수 (pKa): 14.83 · 14.83±0.20(Predicted)
주요 응용: 제약
InChI: 1S/C12H12N2O/c1-14-9-5-3-2-4-8(9)11-10(14)6-7-13-12(11)15/h2-5H,6-7H2,1H3,(H,13,15)
InChIKey: GLHMAFAXJJECMG-UHFFFAOYSA-N
SMILES: [n]1(c2c(c3c1CCNC3=O)cccc2)C

안전 및 규제

안전 데이터

wgk: WGK 3
HS 번호: 2933790002
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one is useful for preparation of cyclic anti-azacarboxylation of alkynylanilines with carbon dioxide for preparation of indole-3-carboxylic acids.