1,3,7-tris(2H3)methyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione

• ChemBase编号: 136501
• 分子式: C8H12N4O2
• 平均质量: 196.20648
• 单一同位素质量: 196.09602564
• SMILES: CN1C=NC2C1C(=O)N(C(=O)N2C)C
• Canonical SMILES: CN1C(=O)C2N(C)C=NC2N(C1=O)C
• InChI: InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3
• InChIKey: PKROKIUCEJBAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-tris(^2H₃)methyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3,7-tris(^2H₃)methyl-4,5-dihydropurine-2,6-dione
• 别名: 1,3,7-Trimethyl-d9-xanthine; Caffeine-(trimethyl-d9)

登记号

• PubChem SID: 162230771
• PubChem CID: 45038534

理论计算性质

• Acid pKa: 11.295346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.308577
• LogD (pH = 7.4): -1.058388
• Log P: -1.0539812
• 摩尔折射率: 48.505 cm^3
• 极化性: 18.40613 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 234-236.5 °C(lit.)
• 质量偏移: M+9

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 203.16 by atom % calculation
• Empirical Formula (Hill Notation): C8D9HN4O2

详细说明

Sigma Aldrich - 725625

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.