4-(4-phenoxybutoxy)-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 70923
• 分子式: C21H18O5
• 平均质量: 350.36462
• 单一同位素质量: 350.11542368
• SMILES: o1c(=O)ccc2c(c3ccoc3cc12)OCCCCOc1ccccc1
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2OCCCCOc2ccccc2)cco1
• InChI: InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
• InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenoxybutoxy)-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one
• 别名: 5-(4-Phenoxybutoxy)psoralen; PAP-1; 5-(4-Phenoxybutoxy)psoralen

登记号

• CAS号: 870653-45-5
• MDL号: MFCD11114059
• PubChem SID: 162036631; 24724583
• PubChem CID: 11302540

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0061836
• LogD (pH = 7.4): 4.0061836
• Log P: 4.0061836
• 摩尔折射率: 96.9151 cm^3
• 极化性: 38.390568 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble9 mg/mL
• 外观: white solid

安全信息

• 保存条件: protect from light
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• 危险公开号: 42/43
• 安全公开号: 22-36/37-45
• TSCA收录: false
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H334
• GHS警示性声明: P261-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC); 95+%
• Empirical Formula (Hill Notation): C21H18O5

详细说明

Sigma Aldrich - P6124

Biochem/physiol Actions
Selective inhibitor of Kv1.3, voltage-gated K+ channel. PAP-1 (EC50=2 nM) potently inhibits human T effector memory cell proliferation and delayed hypersensitivity. Effective orally or intraperitoneally. 5-(4-Phenoxybutoxy)psoralen has 23-fold selectivity for Kv1.3 over Kv1.5, and 33-125-fold selectivity over other Kv1 family channels.