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67604-48-2 molecular structure
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5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 83588
Molecular Formular: C15H12O5
Molecular Mass: 272.25278
Monoisotopic Mass: 272.06847348
SMILES and InChIs

SMILES:
O1c2cc(cc(c2C(=O)CC1c1ccc(cc1)O)O)O
Canonical SMILES:
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O
InChI:
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
InChIKey:
FTVWIRXFELQLPI-UHFFFAOYSA-N

Cite this record

CBID:83588 http://www.chembase.cn/molecule-83588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
naringenine
asahina
Synonyms
(±)-Naringenin
4',5,7-Trihydroxyflavanone
2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Naringetol
Salipurpol
Pelargidanon 1602
NARINGENIN
5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
(±)-Naringenin
(±)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4′,5,7-Trihydroxyflavanone
Naringenin
Naringenin
4',5,7-Trihydroxyflavanone
(±)-柚皮素
(±)-柚皮素
(±)-2,3-二氢-5,7-二羟基-2-(4-羟基苯基)-4H-1-苯并吡喃-4-酮
4′,5,7-三羟基黄烷酮
柚皮素
4',5,7-三羟基黄烷酮
CAS Number
67604-48-2
480-41-1
EC Number
266-769-1
207-550-2
MDL Number
MFCD00006844
Merck Index
146424
PubChem SID
24900390
24886148
24897761
162070705
PubChem CID
932

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.856156  H Acceptors
H Donor LogD (pH = 5.5) 2.833213 
LogD (pH = 7.4) 2.7041416  Log P 2.835108 
Molar Refractivity 71.2898 cm3 Polarizability 27.291258 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
247-250 °C(lit.) expand Show data source
247-250°C expand Show data source
248-251°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DJ2981530 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
~95% (HPCE) expand Show data source
≥95% expand Show data source
≥95% (TLC) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C15H12O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102430 external link
Purity: 95%
Synthetic crystals
Off-white color
Sigma Aldrich - N5893 external link
Packaging
1 g in poly tube
5, 25 g in poly bottle
Sigma Aldrich - W530098 external link
Packaging
1 sample in glass bottle
500 g in poly bottle
Sigma Aldrich - T66001 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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