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4-Methylumbelliferyl-beta-D-glucuronide
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Name

4-Methylumbelliferyl-beta-D-glucuronide

 EINECS 228-186-0
CAS No. 6160-80-1 Density 1.632 g/cm3
PSA 146.66000 LogP -0.62760
Solubility slightly soluble in water Melting Point 102 °C
Formula C16H16O9 Boiling Point 683.106 °C at 760 mmHg
Molecular Weight 352.298 Flash Point 254.961 °C
Transport Information N/A Appearance white to off-white powder.
Safety 24/25-36/37 Risk Codes 22-40
Molecular Structure Molecular Structure of 6160-80-1 (4-Methylumbelliferyl-beta-D-glucuronide) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

Glucopyranosiduronicacid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl, b-D- (8CI);4-Methylumbelliferone glucuronide;4-Methylumbelliferone b-D-glucuronide;4-Methylumbelliferyl glucuronide;4-Methylumbelliferyl b-D-glucuronide;4-Methylumbelliferyl-b-D-glucuronic acid;Hymecromon-7-O-4-b-D-glucuronide;

Article Data 13

4-Methylumbelliferyl-beta-D-glucuronide Synthetic route

101014-65-7

methyl (4′-methylumbelliferyl 2,3,4-tri-O-acetyl-β-D-glucopyranosid)urinate

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
With water; potassium carbonate In methanol; dichloromethane at 0 - 5℃; for 12h;89%
With barium hydroxide monohydrate In methanol; water for 4h; Inert atmosphere; Cooling with ice;47%
With barium hydroxide monohydrate In methanol; water at 0℃; for 4h; Inert atmosphere;47%
Multi-step reaction with 2 steps
1: NaOMe; MeOH / 1 h / 20 °C
2: 0.068 mmol / LiOH / tetrahydrofuran; H2O / 1 h / 20 °C
View Scheme
937018-37-6

4-methylumbelliferyl-2,3,4-tri-O-acetyl-β-D-glucopyranosiduronic acid

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
With barium methoxide In methanol at 0 - 5℃; for 24h;85%
90-33-5, 79566-13-5

7-hydroxy-4-methyl-chromen-2-one

2616-64-0

UDP-glucuronic acid

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
With UGT88D4 In aq. buffer at 30℃; for 12h; Reagent/catalyst; Solvent; Enzymatic reaction;75%
With rat liver microsome solution; magnesium chloride In various solvent(s) at 37℃; for 0.166667h; pH=7.4;
18997-57-4

4-methylumbelliferyl β-D-glucopyranoside

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
With oxygen; sodium hydrogencarbonate; platinum at 90℃;
Multi-step reaction with 5 steps
1: pyridine / 5 h / 90 - 100 °C
2: 7.60 g / pyridine / 24 h / 20 °C
3: 92 percent / iodine; methanol / benzene / 24 h / 65 °C
4: 68 percent / aqueous sodium hypochlorite; TBAB; NaBr / 2,2,6,6-tetramethyl-1-piperidinyloxy; tetrabutylammonium bromide / aq. NaHCO3; CH2Cl2 / 3 h / 0 °C
5: 85 percent / barium methoxide / methanol / 24 h / 0 - 5 °C
View Scheme
116523-82-1

methyl 4-methylcoumarin-7-yl-β-D-glucopyranuronate

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
With lithium hydroxide In tetrahydrofuran; water at 20℃; for 1h;0.068 mmol
937018-36-5

4-methylumbelliferyl-2,3,4-tri-O-acetyl-β-glucopyranoside

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 68 percent / aqueous sodium hypochlorite; TBAB; NaBr / 2,2,6,6-tetramethyl-1-piperidinyloxy; tetrabutylammonium bromide / aq. NaHCO3; CH2Cl2 / 3 h / 0 °C
2: 85 percent / barium methoxide / methanol / 24 h / 0 - 5 °C
View Scheme

4-methyl-7-(3,4,5-trihydroxy-6-trityloxymethyl-tetrahydro-pyran-2-yloxy)-chromen-2-one

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 7.60 g / pyridine / 24 h / 20 °C
2: 92 percent / iodine; methanol / benzene / 24 h / 65 °C
3: 68 percent / aqueous sodium hypochlorite; TBAB; NaBr / 2,2,6,6-tetramethyl-1-piperidinyloxy; tetrabutylammonium bromide / aq. NaHCO3; CH2Cl2 / 3 h / 0 °C
4: 85 percent / barium methoxide / methanol / 24 h / 0 - 5 °C
View Scheme
937018-35-4

4-methylumbelliferyl-2,3,4-tri-O-acetyl-6-O-trityl-β-D-glucopyranoside

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 92 percent / iodine; methanol / benzene / 24 h / 65 °C
2: 68 percent / aqueous sodium hypochlorite; TBAB; NaBr / 2,2,6,6-tetramethyl-1-piperidinyloxy; tetrabutylammonium bromide / aq. NaHCO3; CH2Cl2 / 3 h / 0 °C
3: 85 percent / barium methoxide / methanol / 24 h / 0 - 5 °C
View Scheme
5980-33-6

sodium 4-methylumbelliferonate

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 45 percent / benzyltriethylammonium chloride; aq. NaOH / CHCl3 / 5 h / Heating
2: NaOMe; MeOH / 1 h / 20 °C
3: 0.068 mmol / LiOH / tetrahydrofuran; H2O / 1 h / 20 °C
View Scheme
21085-72-3

1-bromo-2,3,4-tri-O-acetyl-α-D-glucuronic acid methyl ester

6160-80-1

4-methylumbelliferyl-β-D-glucuronide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 45 percent / benzyltriethylammonium chloride; aq. NaOH / CHCl3 / 5 h / Heating
2: NaOMe; MeOH / 1 h / 20 °C
3: 0.068 mmol / LiOH / tetrahydrofuran; H2O / 1 h / 20 °C
View Scheme

4-Methylumbelliferyl-beta-D-glucuronide Chemical Properties

Product Name: beta-D-Glucopyranosiduronic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl (CAS NO.6160-80-1)

Molecular Formula: C16H16O9
Molecular Weight: 352.30g/mol
Mol File: 6160-80-1.mol
EINECS: 228-186-0
Index of Refraction: 1.663 
Molar Refractivity: 80.05 cm3 
Molar Volume: 215.8 cm3  
Surface Tension: 84.7 dyne/cm 
Density: 1.632 g/cm3 
Flash Point: 255 °C 
Enthalpy of Vaporization: 105.25 kJ/mol 
Boiling Point: 683.1 °C at 760 mmHg 
Vapour Pressure: 1.35E-19 mmHg at 25°C
XLogP3-AA: -0.5
H-Bond Donor: 4
H-Bond Acceptor: 9
Structure Descriptors of beta-D-Glucopyranosiduronic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl (CAS NO.6160-80-1):
  IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
  Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
  Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
  InChI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 
  InChIKey: ARQXEQLMMNGFDU-JHZZJYKESA-N
Product Categories: Substrates; Fluorescent Labels & Indicators; Glucuronides

4-Methylumbelliferyl-beta-D-glucuronide Safety Profile

Safety Information of beta-D-Glucopyranosiduronic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl (CAS NO.6160-80-1):
Hazard Codes: XiIrritant,XnHarmful
Risk Statements: 22-40 
R22:Harmful if swallowed. 
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 24/25-36/37 
S24/25:Avoid contact with skin and eyes. 
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 3

4-Methylumbelliferyl-beta-D-glucuronide Specification

 beta-D-Glucopyranosiduronic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl , its CAS NO. is 6160-80-1, the synonyms are 4-Methylumbelliferyl glucuronide ; 4-Methylumbelliferyl beta-glucuronide ; 4-Methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-
glucopyranosiduronic acid ; beta-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl .

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