1,3-Bis(2-hydroxyphenyl)prop-2-en-1-one
Basic information
- CAS
15131-80-3- Standard SMILES
O=C(C=Cc1ccccc1O)c1ccccc1O- InChIKey
KSHCTKZLHCSARH-UHFFFAOYSA-N- Molecular formula
- C15H12O3
- Average molar mass
- 240.25 g/mol
- Monoisotopic mass
- 240.07864424
Names & identifiers
- Preferred name
- 1,3-Bis(2-hydroxyphenyl)prop-2-en-1-one
- IUPAC
- 1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
- English name
- 2,2'-Dihydroxychalcone
- Molecular formula
- C15H12O3
- Molecular weight
- 240.25
Names & synonyms
1,3-bis(2-hydroxyphenyl)prop-2-en-1-one2-Propen-1-one, 1,3-bis(2-hydroxyphenyl)-MLS0026938602',2-dihydroxychalcone2,2a(2)-DihydroxychalconeNCIOpen2_003887SCHEMBL130475CHEMBL1700548HMS3085H15AKOS034455247NCI60_012202SMR001559801
Show more names
2,2'-Dihydroxychalcone2,2'-Dihydroxychalcone2,2'-Dihydroxychalchone2,2''-DIHYDROXYCHALCHONE2,2''-Dihydroxy chalconetrans-2,2'-dihydroxychalcone1,3-bis(2-hydroxyphenyl)-2-propen-1-on1,3-DI(2-HYDROXYPHENYL)PROP-2-EN-1-ONEChalcone, 2,2'-dihydroxy- (6ci,7ci,8ci)1,3-bis(2-hydroxyphenyl)-2-propen-1-one
DB-043088G85771
Database identifiers
- CAS
15131-80-3- PubChem CID
- 98059
- DTXSID
DTXSID501314576- ChEMBL
CHEMBL1700548
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 161 · 161-162°C
- Boiling point
- 447.1 · 447.1±45.0 °C(Predicted)
- Density
- 1.286 · 1.286±0.06 g/cm3(Predicted)
- pka
- 7.72 · 7.72±0.30(Predicted)
- form
- solid
- InChI
- 1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+
- InChIKey
- KSHCTKZLHCSARH-MDZDMXLPSA-N
- SMILES
- Oc1ccccc1\C=C\C(=O)c2ccccc2O
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- WGK Germany
- 3 · 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Applications
Uses2,2′-Dihydroxychalcone, a flavonoid, is a glutathione S-transferase (GST) inhibitor with an IC50 of 28.9 μM in human colon cancer cells. 2,2′-Dihydroxychalcone induces cell cycle arrest and apoptosis in prostate cancer cells. 2,2′-Dihydroxychalcone has anticancer and anti-inflammatory properties[1][2].
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Compound notes
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