CAS 31255-57-9 3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile (HCID 4123225)

基本情報

CAS: 31255-57-9
標準SMILES: N#Cc1ncccc1CCc1cccc(Cl)c1
InChIKey: JPCGKKFEDUHGDF-UHFFFAOYSA-N
分子式: C14H11ClN2
平均分子量: 242.7 g/mol
単同位体質量: 242.0610761

名称と識別子

優先名称: 3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile
IUPAC: 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile
現地名: 3-[2-(3-クロロフェニル)エチル]ピリジン-2-カルボニトリル
英語名: 3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile
分子式: C14H11ClN2
分子量: 242.7

名称と別名

31255-57-93-[2-(3-chlorophenyl)ethyl]-2-pyridinecarbonitrileDTXSID303995703-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrileRefChem:1066463DTXCID103504272-Cyano-3-(3-chlorophenylethyl)pyridine3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile3-(3-Chlorophenethyl)picolinonitrileLoratadine Impurity 273-[2-(3-Chlorophenyl)ethyl]-2-cyanopyridineMFCD02942420

名称をさらに表示

3-[2-(3-クロロフェニル)エチル]ピリジン-2-カルボニトリルLora-VClorpheniramine Impurity 1Loratadine Starting Material2-Cyano-3(3-chlorophenethyl)pyridine3[2(3-chloro ohenyl)ethyl]2-cyano pyridine3-[2-(3-CHLOROBENZENE)ETHYL]-PYRIDINITRILE

2-Pyridinecarbonitrile,3-[2-(3-chlorophenyl)ethyl]-3-(2-(3-Chloro phenyl)ethyl)-2-pyridine carbonitrile3-(m-Chlorophenethyl)picolinonitrileLoratadine Impurity 18Loratadine Cyano IMpurityMLS001178558SCHEMBL6176675CHEMBL1898966

データベース識別子

CAS: 31255-57-9
PubChem CID: 4123225
DTXSID: DTXSID30399570
ChEMBL: CHEMBL1898966
EC Number: 608-594-9
Nikkaji: J2.862.573A

物性

構造計算による物性

XLogP: 3.7
極性表面積: 36.7 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 283

実験および物理化学的性質

Solubility22.4 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 71 · 71-72°C
沸点: 375.7 · 375.7±32.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: Refrigerator
酸解離定数(Pka): -0.15 · -0.15±0.10(Predicted)
InChI: InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2
InChIKey: JPCGKKFEDUHGDF-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC=C1CCC1=CC=CC(Cl)=C1
CAS データベース: 31255 · 31255-57-9(CAS DataBase Reference)