기본 정보
- CAS
62498-67-3- 표준 SMILES
CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21- InChIKey
PTJADDMMFYXMMG-UHFFFAOYSA-N- 분자식
- C19H19FN2O
- 평균 분자량
- 310.4 g/mol
- 단동위원소 질량
- 310.14814145
개요
Demethylcitalopram is a member of benzenes and an organic amino compound.
이름 및 식별자
- 우선 이름
- Desmethylcitalopram
- IUPAC
- 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
- 영어명
- 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]isobenzofuran-5-carbonitrile
- 분자식
- C19H19FN2O
- 분자량
- 310.37
이름 및 동의어
Desmethylcitalopram62498-67-3DemethylcitalopramMonodesmethylcitalopram3KBX9104IRDTXSID90881082LU 11-109desmethyl-escitalopramRefChem:919936DTXCID50887686263-573-8N-Desmethylcitalopram
이름 더 보기
Lu-11-109Citalopram Impurity 28Citalopram EP Impurityrac Desmethyl CitalopramDesmethylcitalopram maleateN-Desmethylcitalopram MaleateEscitalopram oxalate impurity IEscitalopram desmethyl compound DCITALOPRAM EP IMPURITY D (DESMETHYL)
1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile1-(4-fluorophenyl)-1-(3-(methylamino)propyl)-1,3-dihydroisobenzofuran-5-carbonitrile1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrileDEMETHYL-CITALOPRAMNorcitalopramDesmethyl Citalopram1-(4-FLUOROPHENYL)-1,3-DIHYDRO-1-[3-(METHYLAMINO)PROPYL]ISOBENZOFURAN-5-CARBONITRILErac Demethyl Citalopram
데이터베이스 식별자
- CAS
62498-67-3- PubChem CID
- 162180
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 45.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 440
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Citalopram
Human DrugsAntidepressants -> Selective serotonin reuptake inhibitor (SSRI) metabolite
Collision Cross Section
180.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Antidepressants]
177.14 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- InChI
- InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3
- InChIKey
- PTJADDMMFYXMMG-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(F)C=C2)(CCCNC)C2=C(C=C(C#N)C=C2)CO1
화학적 성질
Off-White Solid
화학 및 산업
약리 정보
Metabolism/MetabolitesDesmethylcitalopram has known human metabolites that include N,N-Didesmethylcitalopram.
Tissue LocationsKidney
Cellular LocationsExtracellular
Metabolite PathwaysCitalopram Action Pathway
응용 분야
용도A metabolite of Citalopram, an inhibitor of serotonin (5-HT) uptake, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]isobenzofuran-5-carbonitrile can be used as an antidepressant.
공급사37 곳
上海策嵘生物科技有限公司[email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
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