Basic information
- CAS
26207-61-4- Standard SMILES
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1- InChIKey
HMUJXQRRKBLVOO-UHFFFAOYSA-N- Molecular formula
- C16H14O5
- Average molar mass
- 286.28 g/mol
- Monoisotopic mass
- 286.08412354
Overview
5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one is an ether and a member of flavonoids.
Names & identifiers
- Preferred name
- 2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
- IUPAC
- 5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
- English name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-
- Molecular formula
- C16H14O5
- Molecular weight
- 286.28
Names & synonyms
26207-61-4RefChem:4423432,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one112-592-95,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-oneCitrifoliolMFCD00017313PTP inhibitor, 4nACACETIN_met004CHEMBL485252orb1222205SCHEMBL5067423
Show more names
rac-Isosakuranetin4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-
SCHEMBL31128790CHEBI:193496HMUJXQRRKBLVOO-UHFFFAOYSA-N5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-oneBDBM2430625,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-ones9438AKOS024287053
Database identifiers
- CAS
26207-61-4- PubChem CID
- 5118250
- ChEMBL
CHEMBL485252- ChEBI
CHEBI:193496- EC Number
- 112-592-9
- Nikkaji
- J367.539D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 377
Experimental & physicochemical properties
Collision Cross Section161.5 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 192 · 192-194 °C
- Boiling point
- 539.2 · 539.2±50.0 °C(Predicted)
- Density
- 1.37 · 1.370±0.06 g/cm3(Predicted)
- pka
- 7.5 · 7.50±0.40(Predicted)
- Major Application
- food and beverages
- InChI
- 1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
- InChIKey
- HMUJXQRRKBLVOO-AWEZNQCLSA-N
- SMILES
- OC1=CC(O)=CC(OC(C2=CC=C(OC)C=C2)C3)=C1C3=O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Usesfood and beverages
Suppliers1 total
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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