CAS 13057-72-2 7-Hydroxyisoflavone (HCID 5376891)

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Basic information

CAS: 13057-72-2
Standard SMILES: O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChIKey: WMKOZARWBMFKAS-UHFFFAOYSA-N
Molecular formula: C15H10O3
Average molar mass: 238.24 g/mol
Monoisotopic mass: 238.06299418

Overview

7-hydroxyisoflavone is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is a conjugate acid of a 7-hydroxyisoflavone(1-).

Names & identifiers

Preferred name: 7-Hydroxyisoflavone
IUPAC: 7-hydroxy-3-phenylchromen-4-one
English name: 7-Hydroxyisoflavone
Molecular formula: C15H10O3
Molecular weight: 238.24

Names & synonyms

7-Hydroxyisoflavone13057-72-27-Hydroxy-3-phenyl-4H-chromen-4-one7-hydroxy-3-phenylchromen-4-one4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-7-Hydroxy IsoflavoneCHEBI:12256DTXSID90156626RefChem:106227DTXCID7079117603-427-67-Hydroxy-3-phenyl-chromen-4-one

Show more names

AMP Citrate7-hydroxy isoflavones7-hydroxy-3-phenyl-4-chromenoneIsoflavone, 7-hydroxy- (6CI,7CI,8CI)7-hydroxy-3-phenyl-1-benzopyran-4-one7Hydroxyisoflavone,7 Hydroxyisoflavone

MFCD000177017-Hydroxy-3-phenylchromoneIpriflavone Impurity B7-hydroxy-3-phenyl-4H-1-benzopyran-4-oneNSC607392Ipriflavone Impurity 2BRN 01935347-hydroxyisoflavones

Database identifiers

CAS: 13057-72-2
PubChem CID: 5376891
DTXSID: DTXSID90156626
ChEMBL: CHEMBL491981

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 355

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 214 to · 214.0 to 218.0 °C
Boiling point: 450.1 · 450.1±45.0 °C(Predicted)
Density: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 6.98 · 6.98±0.20(Predicted)
form: powder to crystal
color: White to Almost white
λmax: 296 nm · 296nm(MeOH)(lit.)
InChI: InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
InChIKey: WMKOZARWBMFKAS-UHFFFAOYSA-N
SMILES: C1OC2=CC(O)=CC=C2C(=O)C=1C1=CC=CC=C1
EWG's Food Scores: 1 · 1

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
rtecs: DJ3100255
hs_code: 29145090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/Metabolites7-Hydroxyisoflavone is a known human metabolite of ipriflavone.

Applications

Uses7-Hydroxyisoflavone and its derivatives are highly important drug intermediate,the correlated medicines can be used as antiosteoporosis drugs,prevent knubbly cell diffusion,therapy coronary heart disease etc.