2'-Hydroxy-3',4'-dimethylacetophenone - CAS 5384-55-4
Catalog: |
BB060833 |
Product Name: |
2'-Hydroxy-3',4'-dimethylacetophenone |
CAS: |
5384-55-4 |
Synonyms: |
1-(2-Hydroxy-3,4-dimethylphenyl)ethanone |
IUPAC Name: | 1-(2-hydroxy-3,4-dimethylphenyl)ethanone |
Description: | 2'-Hydroxy-3',4'-dimethylacetophenone is used for preparation of dicoumarol analogs as inhibitors of human NAD(P)H quinone oxidoreductase-1 (NQO1). |
Molecular Weight: | 164.2 |
Molecular Formula: | C10H12O2 |
Canonical SMILES: | CC1=C(C(=C(C=C1)C(=O)C)O)C |
InChI: | InChI=1S/C10H12O2/c1-6-4-5-9(8(3)11)10(12)7(6)2/h4-5,12H,1-3H3 |
InChI Key: | GJDBXQYWESNHSU-UHFFFAOYSA-N |
References: | Nolan, K., et al. J. Med. Chem.,52, 7142 (2009). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Danger |
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Complexity: | 177 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.083729621 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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