3-(aminomethyl)-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 132866
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: Cc1cc(=O)oc2c1cc1c(c(oc1c2C)C)CN
• Canonical SMILES: NCc1c(C)oc2c1cc1c(C)cc(=O)oc1c2C
• InChI: InChI=1S/C15H15NO3/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5H,6,16H2,1-3H3
• InChIKey: WBIICVGYYRRURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 3-(aminomethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
• 别名: 4′-Aminomethyl-4,5′,8-trimethylpsoralen hydrochloride; 4′-Aminomethyltrioxsalen hydrochloride

登记号

• CAS号: 62442-61-9
• MDL号: MFCD00134837
• PubChem SID: 24890846; 162227143
• PubChem CID: 107680

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.87844217
• LogD (pH = 7.4): 0.23977669
• Log P: 2.0806289
• 摩尔折射率: 73.336 cm^3
• 极化性: 28.810226 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble2 mg/mL; H2O: soluble1 mg/mL

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 20/21/22-34-40
• 安全公开号: 26-27-36-36/37/39-45
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H312-H314-H332-H351
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - A4330

Biochem/physiol Actions
4′-Aminomethyltrioxsalen hydrochloride is used to inactivate DNA and RNA viruses, including HIV-1, by nucleic acid cross-linking followed by UV irradiation.
Application
4′-Aminomethyltrioxsalen hydrochloride inactivates DNA and RNA viruses, including HIV-1. 4′-Aminomethyltrioxsalen hydrochloride can covalently bind to nucleic acids when irradiated with UV light.