tert-butyl 4-carbamothioylpiperidine-1-carboxylate

• ChemBase编号: 67729
• 分子式: C11H20N2O2S
• 平均质量: 244.3537
• 单一同位素质量: 244.12454889
• SMILES: N1(CCC(CC1)C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=S)N)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16)
• InChIKey: SCGQNJHAAYUQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-carbamothioylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-carbamothioylpiperidine-1-carboxylate
• 别名: 1-tert-Butoxycarbonylpiperidine-4-carbothioamide; tert-Butyl 4-carbamothioylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-carbamothioylpiperidine; 1-(tert-Butoxycarbonyl)piperidine-4-thiocarboxamide; 4-Carbamothioylpiperidine, N1-BOC protected 97%; tert-butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate

登记号

• CAS号: 214834-18-1
• MDL号: MFCD02180954
• PubChem SID: 162033464
• PubChem CID: 2735648

理论计算性质

• Acid pKa: 12.644218
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2463522
• LogD (pH = 7.4): 1.2463545
• Log P: 1.2463522
• 摩尔折射率: 67.8835 cm^3
• 极化性: 26.731602 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 122-124°C

安全信息

• 保存注意事项: IRRITANT; Toxic/Harmful/Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%