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

• ChemBase ID: 132052
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: Cc1cc(=O)oc2c1cc1c(c(oc1c2C)C)CO
• Canonical SMILES: OCc1c(C)oc2c1cc1c(C)cc(=O)oc1c2C
• InChI: InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3
• InChIKey: RGJSDHXSAKMPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(hydroxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
• Synonyms: 4′-Hydroxymethyltrioxsalen; 4′-羟基甲基-4,5′,8′-三甲基补骨脂素; 4′-羟基甲基三甲沙林

Database IDs

• CAS Number: 62442-59-5
• MDL Number: MFCD00036888
• PubChem SID: 162226329
• PubChem CID: 104953

CALCULATED PROPERTIES

• Log P: 2.1875105
• Molar Refractivity: 71.6785 cm^3
• Polarizability: 27.897713 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.788131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1875105
• LogD (pH = 7.4): 2.1875105

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-40
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H351
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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

DETAILS

Sigma Aldrich - H6028

Biochem/physiol Actions
一种已知可插入双链 DNA 的光敏剂。可用于定向诱变以及 DNA 结合蛋白与 DNA 的交联。