1,3-diphenylurea

• ChemBase编号: 5140
• 分子式: C13H12N2O
• 平均质量: 212.24718
• 单一同位素质量: 212.09496301
• SMILES: N(C(=O)Nc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
• InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diphenylurea
• IUPAC传统名: diphenylurea; 1,3-diphenylurea
• 别名: N,N'-二苯基脲; N,N′-二苯脲; 碳酰苯胺; 1,3-二苯基脲; 1,3-二苯基脲; 双苯基脲; N,N'-Diphenylurea; 1,3-DIPHENYLUREA; N,N′-Diphenylurea; 1,3-Diphenylurea; 1,3-Diphenylurea; N,N′-Diphenylurea; N,N'-diphenylurea; Carbanilide; CARBANILIDE

登记号

• CAS号: 102-07-8
• EC号: 203-003-7
• MDL号: MFCD00003017
• Beilstein号: 782650
• 默克索引号: 141785
• PubChem SID: 99443967; 24848383; 160968570; 24866922
• PubChem CID: 7595

理论计算性质

JChem

• Acid pKa: 11.534016
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.1186547
• LogD (pH = 7.4): 3.118625
• Log P: 3.1186552
• 摩尔折射率: 66.0528 cm^3
• 极化性: 24.090385 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.1
• LOG S: -3.37
• 溶解度: 9.12e-02 g/l

分子性质

理化性质

• 熔点: 238-243 °C; 239-241 °C(lit.); 239-241°C; 239-242°C; 240-244°C
• 沸点: 260°C; 260°C dec.; 262 °C(lit.); 262°C
• 密度: 1.239

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: FD9800000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... EPHX2(2053)mouse ... Ephx2(13850)

产品相关信息

• 纯度: ≥97.0% (HPLC); 95+%; 98%
• 级别: purum
• 线性分子式: (C6H5NH)2CO

详细说明

MP Biomedicals - 02157869

Crystalline

MP Biomedicals - 05204358

MP Biomedicals Rare Chemical collection

DrugBank - DB07496

Drug information: experimental

Sigma Aldrich - 43040

Biochem/physiol Actions
N,N-Diphenylurea is urea derivative and an anti-viral pharmaceutical.

Sigma Aldrich - 142158

包装
25, 100 g in poly bottle

参考文献

• Reaction of diarylureas with alcohols and sulfuric acid provides a non-phosgene route to alkyl aryl carbamates: Chem. Ind. (London), 435 (1991). Further reaction with TMS chloride and triethylamine converts these to aryl isocyanates under mild conditions: Angew. Chem. Int. Ed., 7, 941 (1968).