1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5$l^{4},10-phenoxazin-5-ylium hydrogen sulfite

• ChemBase编号: 109382
• 分子式: C15H14N2O8S
• 平均质量: 382.34526
• 单一同位素质量: 382.04708642
• SMILES: OS(=O)[O-].CN(C)c1ccc2nc3c(cc(O)c(O)c3[o+]c2c1)C(=O)O
• Canonical SMILES: Oc1cc(C(=O)O)c2c(c1O)[o+]c1c(n2)ccc(c1)N(C)C.[O-]S(=O)O
• InChI: InChI=1S/C15H12N2O5.H2O3S/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;1-4(2)3/h3-6H,1-2H3,(H2-,16,18,19,20,21);(H2,1,2,3)
• InChIKey: SHMAEAQNEWXVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5$l^{4},10-phenoxazin-5-ylium hydrogen sulfite
• IUPAC传统名: 1-carboxy-7-(dimethylamino)-3,4-dihydroxy-5$l^{4},10-phenoxazin-5-ylium bisulfite
• 别名: GALLOCYANINE BISFULFITE

登记号

• CAS号: 1562-85-2
• PubChem SID: 162095053
• PubChem CID: 25113420

理论计算性质

• Acid pKa: 2.2334957
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8057478
• LogD (pH = 7.4): -2.415974
• Log P: 2.3134766
• 摩尔折射率: 79.359695 cm^3
• 极化性: 31.365423 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05210841

MP Biomedicals Rare Chemical collection