3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole

HCID 119380

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 147402-53-7
표준 SMILES: Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
분자식: C9H14N2O
평균 분자량: 166.22 g/mol
단동위원소 질량: 166.11061307

개요

structure in first source

이름 및 식별자

우선 이름: 3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole
IUPAC: 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
영어명: Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]- (9CI)
분자식: C9H14N2O
분자량: 166.22

이름 및 동의어

Abt-418147402-53-73-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazoleB9I6MZL7BWIsoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)-DTXSID101637113-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazoleA-81418Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]-RefChem:911515DTXCID60862023-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole

이름 더 보기

A81418A 81418Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]- (9CI)

(S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole(S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazoleAbt 418CHEMBL274525UNII-B9I6MZL7BW3-METHYL-5-((2S)-1-METHYLPYRROLIDIN-2-YL)-1,2-OXAZOLEILLGYRJAYAAAEW-QMMMGPOBSA-Nstarbld0007485

데이터베이스 식별자

CAS: 147402-53-7
PubChem CID: 119380
DTXSID: DTXSID10163711
ChEMBL: CHEMBL274525
UNII: B9I6MZL7BW
Nikkaji: J588.286I

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 29.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

끓는 점: 249.2 · 249.2±28.0 °C(Predicted)
밀도: 1.063 · 1.063±0.06 g/cm3(Predicted)
산도 계수 (pKa): 8.89 · 8.89±0.40(Predicted)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.