2-amino-5-carbamimidamido-2-(difluoromethyl)pentanoic acid

• ChemBase编号: 167425
• 分子式: C7H14F2N4O2
• 平均质量: 224.2084664
• 单一同位素质量: 224.10848215
• SMILES: FC(C(CCCNC(=N)N)(N)C(=O)O)F
• Canonical SMILES: NC(=N)NCCCC(C(=O)O)(C(F)F)N
• InChI: InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13)
• InChIKey: YEORLXJBCPPSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-carbamimidamido-2-(difluoromethyl)pentanoic acid
• IUPAC传统名: 2-amino-5-carbamimidamido-2-(difluoromethyl)pentanoic acid
• 别名: 2-(Difluoromethyl)arginine; α-(Difluoromethyl)-DL-arginine; α-Difluoromethylarginine; DFMA; RMI 71897; DL-α-(Difluoromethyl)arginine

登记号

• CAS号: 69955-43-7
• PubChem SID: 162261558
• PubChem CID: 121939

理论计算性质

• Acid pKa: 2.224276
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -4.0238223
• LogD (pH = 7.4): -2.718133
• Log P: -2.594574
• 摩尔折射率: 58.4482 cm^3
• 极化性: 18.437664 Å^3
• 极化表面积: 125.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid
• 熔点: >160°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D445840

Used for plant growth regulation.

参考文献

• Asaka, I., et al.: Biotechnol. Lett., 15, 1259 (1993)
• Bajaj, S., et al.: Plant Cell Rep., 14, 717 (1993)
• Bastola, D., et al.: Plant Physiol., 109, 63 (1993)
• Bernet, E., et al.: Plant Physiol. Biochem., 36, 759 (1993)