6,7-dimethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 150301
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: Cc1cc(=O)oc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1OC)C
• InChI: InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3
• InChIKey: GBYDSYPGGDKWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethoxy-4-methylchromen-2-one
• Synonyms: 6,7-Dimethoxy-4-methylcoumarin; 6,7-二甲氧基-4-甲基香豆素

Database IDs

• CAS Number: 4281-40-7
• MDL Number: MFCD00012338
• Beilstein Number: 189644
• PubChem SID: 24859013; 162244462
• PubChem CID: 77966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7674117
• LogD (pH = 7.4): 1.7674117
• Log P: 1.7674117
• Molar Refractivity: 58.757 cm^3
• Polarizability: 22.592457 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 316407

Packaging
1 g in glass bottle