alpha-Dihydrotetrabenazine

HCID 14580381CAS 171598-74-6

기본 정보

표준 SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
분자식: C19H29NO3
평균 분자량: 319.4 g/mol
단동위원소 질량: 319.21474379

개요

(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is a member of isoquinolines.

이름 및 식별자

우선 이름: alpha-Dihydrotetrabenazine
IUPAC: (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
영어명: [2R-(2a,3b,11bb)]-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol
분자식: C19H29NO3
분자량: 319.44

이름 및 동의어

171598-74-6alpha-dihydrotetrabenazinealpha-HtbnOHZ3DQX6Q3Tetrabenazine metabolite M6Trans (2,3)-Dihydrotetrabenazine.ALPHA.-HTBNSD-9462H-Benzo(a)quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-rel-Rel-(2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-olRefChem:555692(+-)-ALPHA-HTBN

이름 더 보기

(2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol(+)-DTBZ(+)-α-DHTBZα-Dihydro tetrabenazine(+)-DihydrotetrabenazineNBI-98782, 10 mM in DMSOTetrabenazine metabolite BTetrabenazine metabolite A(+)-α-Dihydrotetrabenazine

(+-)-.ALPHA.-HTBN.ALPHA.-DIHYDROTETRABENAZINE85081-18-1NBI-98782(+)-ALPHA-DIHYDROTETRABENAZINEIFRYDMLSGEtrans (2,3)-Dihydro Tetrabenazine(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

데이터베이스 식별자

CAS: 171598-74-6、85081-18-1
PubChem CID: 14580381
DTXSID: DTXSID30561896
ChEMBL: CHEMBL576222
ChEBI: CHEBI:125495
UNII: IFRYDMLSGE、OHZ3DQX6Q3
EC Number: 948-387-3
Nikkaji: J664.543G

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 41.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 23
형식 전하: 0
복잡도: 389

물리화학적 성질

녹는점: 106 · 106-108 °C(Solv: hexane (110-54-3))
끓는 점: 457.8 · 457.8±45.0 °C(Predicted)
밀도: 1.13 · 1.13
저장 조건: -20 °C · Store at -20°C
용해도: 33.33 mg/mL · DMSO : 33.33 mg/mL (104.34 mM; Need ultrasonic)
물리적 상태: 가루
산도 계수 (pKa): 14.75 · 14.75±0.40(Predicted)
색상: White to off-white

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 30-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27421

Hazard Classes and CategoriesNot Classified

안전 데이터

신호 어: Danger
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H301

화학 및 산업

응용 분야

용도(+)-α-Dihydrotetrabenazine is a potent inhibitor of vascular monoamine transporter 2 (VMAT2) and an agent of significant interest for therapeutic and molecular imaging applications.