Npc235117
Basic information
- CAS
75291-74-6- Standard SMILES
COc1cc(O)c2c(c1)OC(c1ccccc1)CC2=O- InChIKey
ORJDDOBAOGKRJV-UHFFFAOYSA-N- Molecular formula
- C16H14O4
- Average molar mass
- 270.28 g/mol
- Monoisotopic mass
- 270.08920892
Overview
(S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4-benzopyrone has been reported in Boesenbergia rotunda, Salvia officinalis, and other organisms with data available.
Names & identifiers
- Preferred name
- Npc235117
- IUPAC
- 5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
- English name
- 5-Hydroxy-7-methoxyflavanone
- Molecular formula
- C16H14O4
- Molecular weight
- 270.28
Names & synonyms
RefChem:1092925Npc2351175-hydroxy-7-methoxy-2-phenylchroman-4-one75291-74-6(+/-)-Pinostrobinpinocembrin-7-methyl ether7-Methoxy-5-hydroxyflavanone4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-7-methoxy-2-phenyl-(S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4-benzopyrone2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one()-PinostrobinCHEMBL210800
Show more names
(±)-Pinostrobin(+/-)-Pinostrobin >=99.0% (TLC)5-HYDROXY-7-METHOXYFLAVANONE 97%4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-phenyl-
orb3032916SCHEMBL1485747(2R)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-oneSCHEMBL31264673MFCD00017481PINOCEMBRIN-7-METHYLETHER(RG)(RS)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-oneAKOS016009493
Database identifiers
- CAS
75291-74-6- PubChem CID
- 4101463
- ChEMBL
CHEMBL210800- EC Number
- 694-714-5
- Nikkaji
- J285.119I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 350
Experimental & physicochemical properties
Collision Cross Section163.2 Ų [M+H]+
Physicochemical properties
- Melting point
- 99 · 99-100 °C
- Boiling point
- 494.9 · 494.9±45.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 7.4 · 7.40±0.40(Predicted)
- color
- White to Off-White
- InChI
- 1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3
- InChIKey
- ORJDDOBAOGKRJV-UHFFFAOYSA-N
- SMILES
- COc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 25 · NA.25
- Symbol(GHS)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses(┬)-Pinostrobin is a useful research chemical with a wide variety of pharmacological uses including antiproliferative activity on breast cancer cells.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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