(2R,3R)-2,3-dihydroxybutanedioic acid; 5-bromo-N-[4,5-dihydro(4,4,5,5-2H4)-1H-imidazol-2-yl]quinoxalin-6-amine

• ChemBase编号: 162708
• 分子式: C15H16BrN5O6
• 平均质量: 442.22144
• 单一同位素质量: 441.02839526
• SMILES: c12c(nccn1)ccc(c2Br)NC1=NCCN1.[C@H]([C@@H](O)C(=O)O)(O)C(=O)O
• Canonical SMILES: Brc1c(ccc2c1nccn2)NC1=NCCN1.OC(=O)[C@@H]([C@H](C(=O)O)O)O
• InChI: InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: QZHBYNSSDLTCRG-LREBCSMRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-dihydroxybutanedioic acid; 5-bromo-N-[4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazol-2-yl]quinoxalin-6-amine
• IUPAC传统名: 5-bromo-N-[(4,4,5,5-^2H₄)-1H-imidazol-2-yl]quinoxalin-6-amine; L(+)-tartaric acid
• 别名: 5-Bromo-N-(4,5-dihydro-1H-imidazol-d4-2-yl)-6-quinoxalinamine L-Tartrate; 5-Bromo-6-(2-imidazolin-d4-2-ylamino)quinoxaline L-Tartrate; UK-14304-18-d4; AGN-190342-LF-d4; Alphagan-d4; Brimonidine-d4 L-Tartrate

登记号

• PubChem SID: 162256843
• PubChem CID: 71314200

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8992662
• LogD (pH = 7.4): 0.41908175
• Log P: 1.3715845
• 摩尔折射率: 68.4944 cm^3
• 极化性: 26.612413 Å^3
• 极化表面积: 62.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B677533

Labelled Brimonidine. It is an α2 receptor agonist. It is a drug used to treat glaucoma.

参考文献

• Katz, L.J., et al.: Am. J. Ophthalmol., 127, 20 (1999)
• Cantor, L. B., Expert Opin. Pharmacother., 1, 815 (1999)