7-hydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 59762
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C11H10O3/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10/h3-5,12H,1-2H3
• InChIKey: QEEXKPYVMOIPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethylchromen-2-one
• Synonyms: 3,4-Dimethyl-7-hydroxycoumarin; 3,4-Dimethylumbelliferone; 7-Hydroxy-3,4-dimethyl-2H-chromen-2-one; 3,4-DIMETHYLUMBELLIFERONE

Database IDs

• CAS Number: 2107-78-0
• MDL Number: MFCD00037511
• Beilstein Number: 147511
• PubChem SID: 162064525; 24866134
• PubChem CID: 5412990

CALCULATED PROPERTIES

• Acid pKa: 7.780226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1724818
• LogD (pH = 7.4): 2.024616
• Log P: 2.1747394
• Molar Refractivity: 52.1686 cm^3
• Polarizability: 19.986528 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble
• Fluorescence: λex 325 nm; λem 458 nm in ethanol

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 98%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C11H10O3
• Classification: Derivatives & analogs of Natural Compounds