4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1,3,6,9,12-pentaene-5,11-dione

• ChemBase编号: 110821
• 分子式: C28H24N2O7
• 平均质量: 500.49936
• 单一同位素质量: 500.15835112
• SMILES: Cc1c(NC2=C(C)c3c4C(=C(Nc5c(C)cc(O)cc5O)C(=O)C=c4oc3=CC2=O)C)c(O)cc(O)c1
• Canonical SMILES: Oc1cc(C)c(c(c1)O)NC1=C(C)c2c(=CC1=O)oc1=CC(=O)C(=C(c21)C)Nc1c(C)cc(cc1O)O
• InChI: InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3
• InChIKey: VPEASJIRGSVXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1,3,6,9,12-pentaene-5,11-dione; 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione
• IUPAC传统名: 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1,3,6,9,12-pentaene-5,11-dione; 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione
• 别名: 苔红素, for analysis; Orcein, for analysis; ORCEIN

登记号

• CAS号: 1400-62-0
• EC号: 215-750-6
• MDL号: MFCD00062310
• 默克索引号: 146863
• PubChem SID: 162096553
• PubChem CID: 5386447

理论计算性质

• Acid pKa: 9.096199
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 3.1731813
• LogD (pH = 7.4): 3.1646407
• Log P: 3.1732907
• 摩尔折射率: 146.3047 cm^3
• 极化性: 51.40474 Å^3
• 极化表面积: 148.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• TSCA收录: 是

详细说明

MP Biomedicals - 05216467

MP Biomedicals Rare Chemical collection