CAS 186650-98-6 Tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate (HCID 2795512)

基本情報

CAS: 186650-98-6
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIKey: WIBWVYVIBJOVIW-UHFFFAOYSA-N
分子式: C16H21N3O2
平均分子量: 287.36 g/mol
単同位体質量: 287.16337691

名称と識別子

優先名称: Tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
英語名: tert-Butyl 4-(4-cyanophenyl)tetrahydro-1(2H)-pyrazinecarboxylate
分子式: C16H21N3O2
分子量: 287.36

名称と別名

186650-98-6tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate1-Boc-4-(4-cyanophenyl)piperazineTERT-BUTYL 4-(4-CYANOPHENYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATEMFCD037911984-(4-Cyano-phenyl)-piperazine-1-carboxylic acid tert-butyl ester1-Piperazinecarboxylic acid, 4-(4-cyanophenyl)-, 1,1-dimethylethyl ester4-(Piperazin-4-yl)benzonitrile, N1-BOC protected4-(4-Cyanophenyl)-1-Piperazinecarboxylic Acid 1,1-Dimethylethyl Esterorb3177151SCHEMBL2471189DTXSID30383732

名称をさらに表示

BUTTPARK 98\06-1004-(Piperazin-4-yl)benzonitrile,N1-BOCprotected97%4-(Piperazin-4-yl)benzonitrile, N1-BOC protected 97%

WIBWVYVIBJOVIW-UHFFFAOYSA-NLHA65098AB3366AKOS005069950AC-7314SB34649SY005696CS-0097446

データベース識別子

CAS: 186650-98-6
PubChem CID: 2795512
DTXSID: DTXSID30383732
Nikkaji: J2.135.910F

物性

構造計算による物性

XLogP: 2.4
極性表面積: 56.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 21
形式電荷: 0
複雑度: 405

物理化学的性質

融点: 128 · 128-126°C
沸点: 445.7 · 445.7±40.0 °C(Predicted)
比重(密度): 1.17 · 1.17±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
外見: crystals
酸解離定数(Pka): 1.97 · 1.97±0.10(Predicted)
色: White
InChI: InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
InChIKey: WIBWVYVIBJOVIW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C(C#N)C=C2)CC1