methyl 2-(6-amino-2,4,5,7-tetrabromo-3-imino-3H-xanthen-9-yl)benzoate hydrobromide

• ChemBase编号: 158621
• 分子式: C21H13Br5N2O3
• 平均质量: 740.85952
• 单一同位素质量: 735.68430229
• SMILES: COC(=O)c1ccccc1c1c2cc(c(c(c2oc2c(c(=N)c(cc12)Br)Br)Br)N)Br.Br
• Canonical SMILES: COC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=N)c2Br)Br)N.Br
• InChI: InChI=1S/C21H12Br4N2O3.BrH/c1-29-21(28)9-5-3-2-4-8(9)14-10-6-12(22)17(26)15(24)19(10)30-20-11(14)7-13(23)18(27)16(20)25;/h2-7,26H,27H2,1H3;1H
• InChIKey: BGYAEVNNTNEWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-amino-2,4,5,7-tetrabromo-3-imino-3H-xanthen-9-yl)benzoate hydrobromide
• IUPAC传统名: methyl 2-(3-amino-2,4,5,7-tetrabromo-6-iminoxanthen-9-yl)benzoate hydrobromide
• 别名: 2′,4′,5′,7′-Tetrabromorhodamine 123 bromide

登记号

• MDL号: MFCD01114615
• PubChem SID: 162252757
• PubChem CID: 71312665

理论计算性质

• Acid pKa: 18.112404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.960187
• LogD (pH = 7.4): 6.0336614
• Log P: 6.0346837
• 摩尔折射率: 153.8374 cm^3
• 极化性: 49.233036 Å^3
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF: soluble; methanol: soluble

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 运输包装: dry ice
• Mol. Weight: mol wt 740.87
• Empirical Formula (Hill Notation): C21H13Br5N2O3

详细说明

Sigma Aldrich - T1320

Biochem/physiol Actions
Can be induced to produce singlet oxygen targeted to mitochondria. Singlet oxygen generation quantum yield is reported to be 0.65-0.70.