기본 정보
- CAS
110429-36-2- 표준 SMILES
CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1- InChIKey
MOJZPKOBKCXNKG-YJBOKZPZSA-N- 분자식
- C20H22FNO3
- 평균 분자량
- 343.4 g/mol
- 단동위원소 질량
- 343.15837173
개요
N-methylparoxetine is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an impurity, a serotonin uptake inhibitor and an apoptosis inducer. It is a member of piperidines, an aromatic ether, a member of benzodioxoles, a tertiary amino compound and a member of monofluorobenzenes. It is functionally related to a paroxetine.
이름 및 식별자
- 우선 이름
- N-Methylparoxetine
- IUPAC
- (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine
- 현지명
- (3S,4R)-3-[(1,3-벤조디옥솔-5-일옥시)메틸]-4-(4-플루오로페닐)-1-메틸피페리딘
- 영어명
- N-Methylparoxetine
- 분자식
- C20H22FNO3
- 분자량
- 343.39
이름 및 동의어
N-Methylparoxetine110429-36-2(3S,4R)-N-MethylparoxetineUNII-3X658583PO3X658583POtrans-(-)-N-methylparoxetineCHEBI:94536DTXSID20149243(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine(3S,4R)-3-((BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)-1-METHYLPIPERIDINE(3S-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidinePiperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S,4R)-
이름 더 보기
(3S,4R)-3-[(1,3-벤조디옥솔-5-일옥시)메틸]-4-(4-플루오로페닐)-1-메틸피페리딘N-메틸파록세틴METHYL PAROXETINE(3s,4r)-1-Methyl-3-[(3,4-(Methylenedioxy)Phenoxy)Methyl]-4-(4-Fluoropheny)-Piperidine(3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methylpiperidineMethylparodextineParoxetine USP RC FN-Methyl Paroxetine >Paroxetine impurities777Paroxetine USP ImpurityParoxetine USP Impurity F
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 30.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 429
물리화학적 성질
- 녹는점
- 109 to · 109.0 to 113.0 °C
- 끓는 점
- 443.7 · 443.7±45.0 °C(Predicted)
- 밀도
- 1.198 · 1.198±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 8.48 · 8.48±0.20(Predicted)
- 색상
- 황백색에서 연한 노란색
- BRN
- 7468178 · 7468178
- 주요 응용
- 제약
- InChI
- InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
- InChIKey
- MOJZPKOBKCXNKG-YJBOKZPZSA-N
- SMILES
- N1(C)CC[C@@H](C2=CC=C(F)C=C2)[C@H](COC2=CC=C3OCOC3=C2)C1
화학적 성질
Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.
Danger
H301 (92.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory InformationREACH registered substance: (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine (EC: 924-787-3)
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 3 (92.7%)
안전 데이터
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- HS 번호
- 2933.39.9200
- risk_code
- 25-50/53
- hazard_code
- T,N
- safety_code
- 45-60-61
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: (3S,4R)-3-[(1,3-벤조디옥솔-5-일옥시)메틸]-4-(4-플루오로페닐)-1-메틸피페리딘 및 이를 25% 이상 함유한 혼합물
- 유해화학물질 필터링
- 2017-1-755(신규화학물질)
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