disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

• ChemBase编号: 109091
• 分子式: C29H19N5Na2O8S2
• 平均质量: 675.5994
• 单一同位素质量: 675.04704316
• SMILES: [Na+].[Na+].Oc1c(/N=N/c2ccc(cc2)/N=N/c2ccc(cc2)S(=O)(=O)[O-])c(cc2cc(NC(=O)c3ccccc3)ccc12)S(=O)(=O)[O-]
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
• InChIKey: UFUQRRYHIHJMPB-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• IUPAC传统名: dipotassium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate; disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• 别名: CHLORANTINE FAST RED 5B; CHLORAMINE FAST RED; DR 81; Disodium 7-benzamido-4-hydroxy-3-[[4-[(4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate; Direct Red 81

登记号

• CAS号: 2610-11-9
• EC号: 220-028-9
• MDL号: MFCD00003949
• PubChem SID: 24851682; 162096078
• PubChem CID: 9570117
• Color Index Number: 28160

理论计算性质

• Acid pKa: -3.3487957
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 2.1718476
• LogD (pH = 7.4): 2.1716592
• Log P: 2.8720007
• 摩尔折射率: 167.6622 cm^3
• 极化性: 62.553886 Å^3
• 极化表面积: 213.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 240 °C (dec.)(lit.)
• 紫外吸收波长: λmax 397 nm; λmax 508 nm (2nd)

安全信息

• RTECS编号: QK1370000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 主要成分: Dye content, 50%
• Empirical Formula (Hill Notation): C29H19N5Na2O8S2

详细说明

MP Biomedicals - 05209828

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 195251

包装
25, 100 g in glass bottle