(2S)-2-amino-5-[3,3-bis(2H3)methylcarbamimidamido]pentanoic acid dihydrochloride

• ChemBase编号: 136472
• 分子式: C8H20Cl2N4O2
• 平均质量: 275.176
• 单一同位素质量: 274.09633126
• SMILES: CN(C(=N)NCCC[C@@H](C(=O)O)N)C.Cl.Cl
• Canonical SMILES: OC(=O)[C@H](CCCNC(=N)N(C)C)N.Cl.Cl
• InChI: InChI=1S/C8H18N4O2.2ClH/c1-12(2)8(10)11-5-3-4-6(9)7(13)14;;/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14);2*1H/t6-;;/m0../s1
• InChIKey: SYLNVYJOPZWPJI-ILKKLZGPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-5-[3,3-bis(^2H₃)methylcarbamimidamido]pentanoic acid dihydrochloride
• IUPAC传统名: (2S)-2-amino-5-[3,3-bis(^2H₃)methylcarbamimidamido]pentanoic acid dihydrochloride
• 别名: asym-Dimethyl-d6-arginine; ADMA-d6; NG,NG-Dimethyl-d6-L-arginine dihydrochloride

登记号

• MDL号: MFCD19687025
• PubChem SID: 162230742
• PubChem CID: 49849795

理论计算性质

• Acid pKa: 2.5396655
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.525824
• LogD (pH = 7.4): -4.299206
• Log P: -2.6065567
• 摩尔折射率: 63.9924 cm^3
• 极化性: 20.554567 Å^3
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+6

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 281.09 by atom % calculation
• Empirical Formula (Hill Notation): C8D6H14Cl2N4O2

详细说明

Sigma Aldrich - 724041

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.