4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 119503
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c12c(c3c(cc2oc(cc1=O)C)occ3)OC
• Canonical SMILES: COc1c2c(=O)cc(oc2cc2c1cco2)C
• InChI: InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
• InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: visnagin
• Synonyms: 4-Methoxy-7-methyl-5H-furo[3,2-g][1]-benzopyran-5-one; Visnagin; 4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one; 4-甲氧基-7-甲基-5H-呋[3,2-g][1]-苯并吡喃-5-酮; 齿阿米素

Database IDs

• CAS Number: 82-57-5
• EC Number: 201-430-3
• MDL Number: MFCD00005008
• PubChem SID: 162108069; 24855274
• PubChem CID: 6716

CALCULATED PROPERTIES

• Acid pKa: 14.778841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8730054
• LogD (pH = 7.4): 1.8730054
• Log P: 1.8730054
• Molar Refractivity: 62.4115 cm^3
• Polarizability: 24.348722 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder
• Melting Point: 140-142 °C(lit.)

Safety Information

• RTECS: LV1420000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADORA3(140)rat ... Adora2a(25369)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H10O4
• Classification: Genuine Natural Compounds