tert-butyl N-[(1Z)-{[(tert-butoxy)carbonyl]amino}(1H-pyrazol-1-yl)methylidene]carbamate

• ChemBase编号: 67967
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: C(=O)(/N=C(\n1nccc1)/NC(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/C(=N/C(=O)OC(C)(C)C)/n1cccn1
• InChI: InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
• InChIKey: QFNFDHNZVTWZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1Z)-{[(tert-butoxy)carbonyl]amino}(1H-pyrazol-1-yl)methylidene]carbamate; tert-butyl N-[(1Z)-{[(tert-butoxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl]carbamate; tert-butyl N-({[(tert-butoxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl)carbamate; tert-butyl N-({[(tert-butoxy)carbonyl]amino}(1H-pyrazol-1-yl)methylidene)carbamate
• IUPAC传统名: tert-butyl N-[(1Z)-[(tert-butoxycarbonyl)amino](pyrazol-1-yl)methylidene]carbamate; tert-butyl N-[(1Z)-[(tert-butoxycarbonyl)imino](pyrazol-1-yl)methyl]carbamate; tert-butyl N-{[(tert-butoxycarbonyl)imino](pyrazol-1-yl)methyl}carbamate; tert-butyl N-{[(tert-butoxycarbonyl)amino](pyrazol-1-yl)methylidene}carbamate
• 别名: N,N′-二-Boc-1H-1-胍基吡唑; tert-Butyl [(Boc-amino)(1H-pyrazol-1-yl)methylene]carbamate; tert-Butyl (((tert-butoxycarbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate; N,N′-Di-Boc-1H-pyrazole-1-carboxamidine; N,N'-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboximidamide; 1H-Pyrazole-1-carboxamidine, N,N'-Bis-BOC protected

登记号

• CAS号: 152120-54-2
• MDL号: MFCD01075122
• PubChem SID: 162033700; 24867177
• PubChem CID: 6383521

理论计算性质

• Acid pKa: 9.314696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2054152
• LogD (pH = 7.4): 2.2008514
• Log P: 2.205503
• 摩尔折射率: 90.1546 cm^3
• 极化性: 30.871492 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86-90 °C(lit.); 86-90°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 98%
• Empirical Formula (Hill Notation): C14H22N4O4

详细说明

Sigma Aldrich - 434167

包装
1, 5, 25 g in glass bottle