기본 정보
- CAS
105812-81-5- 표준 SMILES
CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1- InChIKey
CXRHUYYZISIIMT-AAEUAGOBSA-N- 분자식
- C13H18FNO
- 평균 분자량
- 223.29 g/mol
개요
See other relationships...
이름 및 식별자
- 우선 이름
- (-)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-N-methylpiperidine
- IUPAC
- [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
- 영어명
- (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
- 분자식
- C13H18FNO
- 분자량
- 223.29
이름 및 동의어
(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol(-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidineRefChem:390993406-030-4105812-81-5(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidineParoxol[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanolMFCD06658161109887-53-8QRA30YT0AVIDR7471BR7
이름 더 보기
(-)-Trans-1-methyl-3-hydroxymethyl-4-(4-fluorophenyl)piperdine(-)Trans-1-N-Methyl-3-Hydroxy Methyl-4-(4-Fluoro Phenyl) Piperidine(-)-Paroxol[(3S,4S)-4-(4-fLCompound Fr13375Paroxetine Impurity 18Paroxetine impurities783(3S,4R)-N-Methyl ParoxolParoxol 1.0 mg/ml in Methanol
((3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl)methanol3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, (3S,4R)-C13H18FNO(+/-)-trans-4-(4-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine4-(4'-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine, (-)-trans-4-(4-Fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidine, (+/-)-trans-Paroxetine Impurity 24rac-trans Paroxol
데이터베이스 식별자
- CAS
105812-81-5、109887-53-8- PubChem CID
- 2734218
- DTXSID
DTXSID701335734- ChEMBL
CHEMBL4971536- UNII
- IDR7471BR7、QRA30YT0AV
- EC Number
- 406-030-4、415-550-0
- Nikkaji
- J1.182.747K
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 23.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 216
물리화학적 성질
- 녹는점
- 97 · 97-101 °C
- 끓는 점
- 300.3 · 300.3±42.0 °C(Predicted)
- 밀도
- 1.092 · 1.092±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 14.93 · 14.93±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- 주요 응용
- 소분자 약용
- InChI
- InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
- InChIKey
- CXRHUYYZISIIMT-AAEUAGOBSA-N
- SMILES
- N1(C)CC[C@@H](C2=CC=C(F)C=C2)[C@H](CO)C1
화학적 성질
white to light yellow crystal powde
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Status: Active Update: 28-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17262
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4365
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute toxicity - category 4
Acute Tox. 4 *
Acute Tox. 4 *
안전 데이터
- wgk
- WGK 2
- ridadr
- UN3077
- HS 번호
- 29333999
- risk_code
- 51/53-41-22
- hazard_code
- N-Xn,N,Xn
- safety_code
- 61-39-26-22-37/39-24
- 포장분류
- III
- 위험 등급
- 9
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도An intermediate in the synthesis of Paroxetine, a selective serotonin reuptake inhibitor.
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