N-(9H-purin-6-yl)benzamide

• ChemBase编号: 75345
• 分子式: C12H9N5O
• 平均质量: 239.23276
• 单一同位素质量: 239.08070993
• SMILES: n1cnc2c(c1NC(=O)c1ccccc1)nc[nH]2
• Canonical SMILES: O=C(c1ccccc1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
• InChIKey: QQJXZVKXNSFHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-purin-6-yl)benzamide; N-(7H-purin-6-yl)benzamide
• IUPAC传统名: adenine,6N-benzoyl; N-(7H-purin-6-yl)benzamide
• 别名: N-苄基氨基嘌呤; 6-(Benzoylamino)-9H-purine; N-(9H-Purin-6-yl)benzamide 94%; N-Benzoyladenine; N-Benzoylaminopurine; N6-Benzoyladenine; N-(7H-Purin-6-yl)benzamide; N6-BENZOYLADENINE

登记号

• CAS号: 4005-49-6
• MDL号: MFCD00443632; MFCD00037927
• Beilstein号: 20585
• PubChem SID: 162040263; 24891827
• PubChem CID: 97075

理论计算性质

• Acid pKa: 9.713569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3891561
• LogD (pH = 7.4): 1.3878878
• Log P: 1.389798
• 摩尔折射率: 67.4324 cm^3
• 极化性: 24.82439 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 241-244°C

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-43
• 安全公开号: 36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99%; 98%; 99%

详细说明

MP Biomedicals - 02100926

Crystalline

Sigma Aldrich - B5258

Application
N6-Benzoyladenine is used in the organic synthesis of adenine derivative molecules such as bicyclic adenine nucleoside via a condensation reaction between L-threo-pentofuranose derivative 1 and 6-N-benzoyladenine and to produce oxy-peptide nucleic acids.