Quinolinepropionic acid, 1,2,3,4-tetrahydro-

HCID 98707CAS 91641-02-0

基本情報

標準SMILES: O=C(O)CCN1CCCc2ccccc21
InChIKey: BHSFGROFSZRPCD-UHFFFAOYSA-N
分子式: C12H15NO2
平均分子量: 205.25 g/mol
単同位体質量: 205.11027872

名称と識別子

優先名称: Quinolinepropionic acid, 1,2,3,4-tetrahydro-
IUPAC: 3-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid
英語名: 1,2,3,4-Tetrahydroquinolinepropionic acid
分子式: C12H15NO2
分子量: 205.25

名称と別名

91641-02-0Quinolinepropionic acid, 1,2,3,4-tetrahydro-1,2,3,4-Tetrahydroquinolinepropionic acid1(2h)-quinolinepropanoic acid, 3,4-dihydro-3,4-DIHYDRO-1(2H)-QUINOLINEPROPANOIC ACIDNSC 160228BRN 0171308Z6WT7D96E71-(2-Carboxyethyl)-1,2,3,4-tetrahydroquinolinePropionic acid, 3-(1,2,3,4-tetrahydro-1-quinolyl)-NSC-160228DTXSID90238658

名称をさらに表示

4-20-00-02937 (Beilstein Handbook Reference)3-(1,2,3,4-Tetrahydroquinol-1-yl)propionic acidRefChem:178261DTXCID40161149BHSFGROFSZRPCD-UHFFFAOYSA-N3-(1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid3-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid3-(3,4-dihydroquinolin-1(2H)-yl)propanoic acid

データベース識別子

CAS: 91641-02-0
PubChem CID: 98707
DTXSID: DTXSID90238658
ChEMBL: CHEMBL2347372
UNII: Z6WT7D96E7
EC Number: 850-470-3
Nikkaji: J84.932D

物性

構造計算による物性

XLogP: 1.9
極性表面積: 40.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 230

物理化学的性質

融点: 70 · 70-72°
沸点: 399.102 · 399.102±25.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.166 · 1.166±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
酸解離定数(Pka): 3.738 · 3.738±0.10(predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.