4-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 102616
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: CC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
• InChIKey: HXVZGASCDAGAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-methylumbelliferyl acetate
• Synonyms: 7-ACETOXY-4-METHYLCOUMARIN; 4-METHYLUMBELLIFERYL ACETATE; MU-Ac; 4-Methylumbelliferyl acetate; 4-甲基伞形酮乙酸酯

Database IDs

• CAS Number: 2747-05-9
• EC Number: 220-386-6
• MDL Number: MFCD00006865
• Beilstein Number: 189667
• PubChem SID: 162091201; 24896576
• PubChem CID: 366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6900152
• LogD (pH = 7.4): 1.6900152
• Log P: 1.6900152
• Molar Refractivity: 56.963 cm^3
• Polarizability: 21.98878 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble
• Melting Point: 147-152°C; 149-150 °C(lit.)
• Fluorescence: λex 312 nm in methanol; λex 360 nm; λem 499 nm (Reaction product); λex 365 nm; λem 445 nm in 0.1 M Tris pH 8.0 (esterase)

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C12H10O4
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02102353

Crystalline

Sigma Aldrich - 46002

Other Notes
Fluorogenic substrate for esterases1; Measurement of intracellular pH in rat proximal convoluted tubule2

REFERENCES

• Substrate for the determination of esterases.