(1S)-1-페닐-1,2,3,4-테트라하이드로이소퀴놀린

(1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline

HCID 1382087

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 118864-75-8
표준 SMILES: c1ccc([C@@H]2NCCc3ccccc32)cc1
InChIKey: PRTRSEDVLBBFJZ-HNNXBMFYSA-N
분자식: C15H15N
평균 분자량: 209.29 g/mol
단동위원소 질량: 209.12044948

이름 및 식별자

우선 이름: (1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
IUPAC: (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
현지명: (1S)-1-페닐-1,2,3,4-테트라하이드로이소퀴놀린
영어명: (1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
분자식: C15H15N
분자량: 209.29

이름 및 동의어

(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinolineN5NZ4W5RGQ(1S)-1,2,3,4-tetrahydro-1-phenylisoquinolineIsoquinoline, 1,2,3,4-tetrahydro-1-phenyl-, (1S)-RefChem:393585(+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline445-640-5601-570-9118864-75-8(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinolineSolifenacin EP Impurity AMFCD08692036

이름 더 보기

(1S)-1-페닐-1,2,3,4-테트라하이드로이소퀴놀린(1S)-1-Phenyl-1(1S)-1-Phenyl-1,2,3Solifenacin Impurity A(S)-(+)-1-Phenyl-1,2,3,4-te(S)-1-1-Phenyl-1,2,3,4-TetrahySolifenacin Related Compound 11Solina New Impurity A ReferenceSolifenacin Succinate Impurity A

(S)-1,2,3,4-TETRAHYDRO-1-PHENYLISOQUINOLINEUNII-N5NZ4W5RGQ(S)-1-phenyl-1,2,3,4-tetrahydro-isoquinolineCS-B0308PD119415A1BEDP22161(S)-phenyl-1,2,3,4-tetrahydroisoquinoline

데이터베이스 식별자

CAS: 118864-75-8
PubChem CID: 1382087
DTXSID: DTXSID80922796
UNII: N5NZ4W5RGQ
EC Number: 445-640-5、601-570-9
Nikkaji: J825.518K

물성

구조 계산 물성

XLogP: 3
극성 표면적: 12 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 80 · 80-82°C
끓는 점: 338 °C · 338°C
밀도: 1.065 · 1.065
인화점: 167 °C · 167°C
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 8.91 · 8.91±0.40(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
InChIKey: PRTRSEDVLBBFJZ-HNNXBMFYSA-N
SMILES: [C@H]1(C2=CC=CC=C2)C2=C(C=CC=C2)CCN1

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 5.9% (1 of 17) of reports.

Warning

H302 (23.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (70.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (17.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 17 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 17 reports by companies.；There are 8 notifications provided by 16 of 17 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 25-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/4113

Hazard Classes and Categories · 2건

Acute Tox. 4 (100%)；Skin Sens. 1 (100%)；Aquatic Chronic 2 (100%)

Acute Tox. 4 (23.5%)；Skin Irrit. 2 (17.6%)；Eye Irrit. 2 (70.6%)；STOT SE 3 (17.6%)

규제 정보

Regulatory InformationStatus: Active Update: 25-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/4113

안전 데이터

HS 번호: 2933.49.7000

화학 및 산업

응용 분야 · 2건

용도Labelled Solifenacin intermediate

용도(1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline has been used as a lead compound for the development of drugs with dopamine β-hydroxylase inhibitory activity. In vitro studies have shown that 1-phenyl-1,2,3,4-tetrahydro-isoquinoline inhibits human serum dopamine β-hydroxylase and can be used to study the possible role of this enzyme in Parkinson's disease.