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Home Other Building Blocks 3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-

3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-

CAS No.:
123694-03-1
Catalog Number:
AG000KY7
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
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Product Description
Catalog Number:
AG000KY7
Chemical Name:
3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-
CAS Number:
123694-03-1
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
MDL Number:
MFCD00916691
IUPAC Name:
(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one
InChI:
InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+
InChI Key:
YIFZKRGUGKLILR-NSCUHMNNSA-N
SMILES:
CC(=O)/C=C/c1ccc(c(c1)O)O
Properties
Complexity:
210  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
178.063g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
178.187g/mol
Monoisotopic Mass:
178.063g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
[Study on the chemical constituents of Phellinus lonicerinus]. Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials 20110601
Prevention of hydrogen peroxide-induced oxidative stress in PC12 cells by 3,4-dihydroxybenzalacetone isolated from Chaga (Inonotus obliquus (persoon) Pilat). Free radical biology & medicine 20091015
Antiplasmodial, antimycobacterial, and cytotoxic principles from Camchaya calcarea. Planta medica 20061201
Quantitative structure-activity relationship studies for antioxidant hydroxybenzalacetones by quantum chemical- and 3-D-QSAR(CoMFA) analyses. Bioorganic & medicinal chemistry letters 20050602
Phelligridins C-F: cytotoxic pyrano[4,3-c][2]benzopyran-1,6-dione and furo[3,2-c]pyran-4-one derivatives from the fungus Phellinus igniarius. Journal of natural products 20040501
Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones. Bioorganic & medicinal chemistry letters 20020902
Properties