Azacyclonol (HCID 15723)

개요

Diphenyl(4-piperidinyl)methanol is a diarylmethane.

이름 및 식별자

우선 이름: Azacyclonol
IUPAC: diphenyl(piperidin-4-yl)methanol
현지명: 아자사이클로롤
영어명: alpha,alpha-Diphenyl-4-piperidinomethanol
분자식: C18H21NO
분자량: 267.37

이름 및 동의어

Azacyclonol115-46-8diphenyl(piperidin-4-yl)methanolgamma-PipradolAzaciclonoloAzacyclonolumazaciclonolDTXSID20452802MMR990PEMDTXCID0025280RefChem:115914204-092-5

이름 더 보기

아자사이클로롤아자사이클론올아자사이클론올및그염류알파,알파-디페닐-4-피페리디노메탄올Azacyclanolalpha,alpha-diphenyl-4-piperidinemethanomer17MER 17FrenquelFrenotonMDL 4829

alpha,alpha-diphenyl-4-piperidinomethanolalpha-(4-Piperidyl)benzhydrolDiphenyl(4-piperidinyl)methanol4-Piperidinemethanol, alpha,alpha-diphenyl-alpha,alpha-Diphenyl-4-piperidinemethanolAtaractanCalmeranPsychosan

데이터베이스 식별자

CAS: 115-46-8
PubChem CID: 15723
DTXSID: DTXSID2045280
ChEMBL: CHEMBL127508
ChEBI: CHEBI:93706
UNII: 2MMR990PEM
EC Number: 204-092-5
Nikkaji: J5.268J

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 268

실험 및 물리화학적 성질

Drugs · 2건

DEA NFLIS-Drug Category -> Depressants and Tranquilizers

Pharmaceuticals -> Metabolite of Fexofenadine

Solubility>40.1 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section159.3 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 160 · 160-163 °C
끓는 점: 410.55 °C · 410.55°C (rough estimate)
밀도: 1.0449 · 1.0449 (rough estimate)
증기압: 0 Pa · 0Pa at 25℃
굴절률: 1.51 · 1.5100 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 클로로포름, 메탄올(약간 용해됨, 초음파 처리)
산도 계수 (pKa): 13.32 · 13.32±0.29(Predicted)
물리적 상태: 고체
색상: 흰색~밝은 베이지
InChI: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
SMILES: C(O)(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1
NIST: Azacyclonol(115-46-8)

화학적 성질

α,α-Diphenyl-4-piperidinemethanol has the appearance of a white to almost white powder to crystals with a melting point of 163 °C. Store at -20 °C.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 17 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5946

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3 highly water endangering
rtecs: TN0470000
HS 번호: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesAzacyclonol is a known human metabolite of terfenadine.

응용 분야 · 2건

개요alpha,alpha-Diphenyl-4-piperidinomethanol is an important organic synthetic substance for the synthesis of diphenyl-4-piperidinomethanol. It is also used as a pharmaceutical intermediate in the preparation of terfenadine and Fexofenadine hydrochloride.

용도Anxiolytic;H1 antagonist