2-[1-(13C)methylcarbamimidamido]acetic acid hydrate

• ChemBase编号: 135081
• 分子式: C4H11N3O3
• 平均质量: 150.14109484
• 单一同位素质量: 150.08339607
• SMILES: [13CH3]N(CC(=O)O)C(=N)N.O
• Canonical SMILES: OC(=O)CN(C(=N)N)[13CH3].O
• InChI: InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2/i1+1
• InChIKey: MEJYXFHCRXAUIL-YTBWXGASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(^1^3C)methylcarbamimidamido]acetic acid hydrate
• IUPAC传统名: 1-(^1^3C)methylcarbamimidamidoacetic acid hydrate
• 别名: 肌氨酸酐-甲基-13C 一水合物; 肌酸-(甲基-13C) 一水合物; 4-Amidinosarcosine-methyl-13C monohydrate; Creatine-(methyl-13C) monohydrate

登记号

• MDL号: MFCD00190291
• PubChem SID: 162229356; 24881890
• PubChem CID: 16217528

理论计算性质

• Acid pKa: 3.501029
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8677905
• LogD (pH = 7.4): -2.8642461
• Log P: -2.864224
• 摩尔折射率: 42.0127 cm^3
• 极化性: 11.747328 Å^3
• 极化表面积: 90.41 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: 292 °C (dec.)(lit.)
• 质量偏移: M+1

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 150.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H9O2N3 · H2O

详细说明

Sigma Aldrich - 604925

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.