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Basic Description
| Synonyms | 3',4'-Dihydroxyisobutyrophenone | CS-0083733 | U 0521 | NSC 27389 | HMS2765J17 | MLS000738074 | 1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one | 3',4'-Dihydroxy-2-methylpropiophenone | DTXSID40203119 | NSC-27 |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at -20°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
U-0521 is an extraneuronal COMT (Catechol-O-methyltransferase) uptake inhibitor. This has been shown to decrease contractile responses in rat vas deferens. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
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Subclass
Carbonyl compounds
- Level5 Ketones
- Level6 Aryl ketones
- Level7 Phenylketones
- Level8 Alkyl-phenylketones
- Level7 Phenylketones
- Level6 Aryl ketones
- Level5 Ketones
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Subclass
Carbonyl compounds
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Class
Organooxygen compounds
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Superclass
Organic oxygen compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenylpropanes Catechols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Catechol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | acetophenones |
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Product Properties
| pKa | pKa: 8.77 (Predicted) |
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Associated Targets(Human)
TH
Tclin
Tyrosine 3-hydroxylase (13 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDC
Tclin
DOPA decarboxylase (27 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAOA
Tclin
Monoamine oxidase A (11911 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
COMT
Tclin
Catechol O-methyltransferase (404 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAOB
Tclin
Monoamine oxidase B (8835 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GAA
Tclin
Lysosomal alpha-glucosidase (35701 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DBH
Tchem
Dopamine beta-hydroxylase (131 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GLP1R
Tclin
Glucagon-like peptide 1 receptor (111429 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GNAS
Tbio
Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4A
Tchem
Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4E
Tchem
Lysine-specific demethylase 4D-like (40243 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RECQL
Tbio
ATP-dependent DNA helicase Q1 (5575 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GLS
Tchem
Glutaminase kidney isoform, mitochondrial (16997 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Hdac6
Histone deacetylase 6 (222 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa (123386 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae (43867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus (210822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acinetobacter baumannii (41033 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cryptococcus neoformans (21258 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Candida albicans (78123 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
rep
Replicase polyprotein 1ab (378 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Large T antigen (1457 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ffp
4'-phosphopantetheinyl transferase ffp (24982 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 504753045 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504753045 |
| IUPAC Name | 1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one |
| INCHI | InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3 |
| InChIKey | VDQLKIBLTMPAHI-UHFFFAOYSA-N |
| Smiles | CC(C)C(=O)C1=CC(=C(C=C1)O)O |
| Isomeric SMILES | CC(C)C(=O)C1=CC(=C(C=C1)O)O |
| PubChem CID | 21632 |
| Molecular Weight | 180.20 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2310488 |
Certificate of Analysis | Aug 04, 2023 | U344159 |
| H2310489 |
Certificate of Analysis | Aug 04, 2023 | U344159 |
| H2310510 |
Certificate of Analysis | Aug 04, 2023 | U344159 |
| H2310490 |
Certificate of Analysis | Aug 04, 2023 | U344159 |
| H2310486 |
Certificate of Analysis | Aug 04, 2023 | U344159 |
| H2310517 |
Certificate of Analysis | Aug 04, 2023 | U344159 |
Chemical and Physical Properties
| Solubility | Soluble in DMSO (25 mg/ml), and ethanol (25 mg/ml). |
|---|---|
| Refractive Index | n20D1.57 (Predicted) |
| Boil Point(°C) | 372.23° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 79-81° C |
| Molecular Weight | 180.200 g/mol |
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 180.079 Da |
| Monoisotopic Mass | 180.079 Da |
| Topological Polar Surface Area | 57.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 189.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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