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4613-53-0 molecular structure
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6-amino-2-phenyl-4H-chromen-4-one

ChemBase ID: 152981
Molecular Formular: C15H11NO2
Molecular Mass: 237.25334
Monoisotopic Mass: 237.0789786
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(=O)c2cc(ccc2o1)N
Canonical SMILES:
Nc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
InChI:
InChI=1S/C15H11NO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H,16H2
InChIKey:
YWHKBWPNCFDUPQ-UHFFFAOYSA-N

Cite this record

CBID:152981 http://www.chembase.cn/molecule-152981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-phenyl-4H-chromen-4-one
IUPAC Traditional name
6-amino-2-phenylchromen-4-one
Synonyms
6-Aminoflavone
6-氨基黄酮
CAS Number
4613-53-0
MDL Number
MFCD05664254
PubChem SID
162247122
24880849
PubChem CID
16217320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
576263 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.663863  H Acceptors
H Donor LogD (pH = 5.5) 2.131666 
LogD (pH = 7.4) 2.138373  Log P 2.1384592 
Molar Refractivity 71.6716 cm3 Polarizability 26.40947 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196-200 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 576263 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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