7-hydroxy-5,6-dimethoxy-2H-chromen-2-one

• ChemBase ID: 157519
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: COc1c2ccc(=O)oc2cc(c1OC)O
• Canonical SMILES: COc1c(OC)c(O)cc2c1ccc(=O)o2
• InChI: InChI=1S/C11H10O5/c1-14-10-6-3-4-9(13)16-8(6)5-7(12)11(10)15-2/h3-5,12H,1-2H3
• InChIKey: DVBPETFXQYSHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5,6-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-5,6-dimethoxychromen-2-one
• Synonyms: Umckalin; 5-Methoxyscopoletin; 7-Hydroxy-5,6-dimethoxy-2H-1-benzopyran-2-one; 7-Hydroxy-5, 6-dimethoxycoumarin; Umckalin; 7-羟基-5,6-二甲氧基-2H-1-苯并吡喃-2-酮; 7-羟基-5,6-二甲氧基香豆素; 5-甲氧基莨菪亭

Database IDs

• CAS Number: 43053-62-9
• MDL Number: MFCD16036238
• Beilstein Number: 1347824
• PubChem SID: 162251656
• PubChem CID: 5316862

CALCULATED PROPERTIES

• Acid pKa: 8.4176035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1639309
• LogD (pH = 7.4): 1.1249324
• Log P: 1.1644517
• Molar Refractivity: 56.4559 cm^3
• Polarizability: 21.411512 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C11H10O5