cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz-[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

HCID 56960600

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 912356-09-3
표준 SMILES: CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1=O
InChIKey: IHRQBJYWHVRTCP-CJNGLKHVSA-N
분자식: C17H14ClNO2
평균 분자량: 299.7 g/mol

이름 및 식별자

우선 이름: cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz-[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
IUPAC: (2R,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
영어명: (3aR,12bS)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
분자식: C17H14ClNO2
분자량: 299.75

이름 및 동의어

SCHEMBL881787IHRQBJYWHVRTCP-CJNGLKHVSA-NAKOS025401862AC-26428cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz-[2,3:6,7]oxepino[4,5-c]pyrrol-1-onecis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-oneAsepineImpurity9Asenapine Impurity 9(3aR,12bS)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3Cis-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-1-one(3aR,12bS)-5-chloro-2-Methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one(3aR,12bS)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

이름 더 보기

rel-(3aR,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bS)-rel-

데이터베이스 식별자

CAS: 912356-09-3
PubChem CID: 56960600

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 21
형식 전하: 0
복잡도: 429

물리화학적 성질

Boiling point: 428.41 · 428.410±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.311 · 1.311
storage temp.: 2 · 2-8°C
solubility: Dichloromethane; Methanol
form: Solid
pka: -0.672 · -0.672±0.20(predicted)
color: Brown

화학 및 산업

응용 분야 · 1건

Usesrel-(3aR,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one is an intermediate in the synthesis of cis-Asenapine Maleate (A788045), which can be used in synthetic preparation of amines by activation of amides by chloromethylsilane and redn. with lithium aluminum hydride.