Home > Compound List > Compound details
604-59-1 molecular structure
click picture or here to close

2-phenyl-4H-benzo[h]chromen-4-one

ChemBase ID: 5100
Molecular Formular: C19H12O2
Molecular Mass: 272.29738
Monoisotopic Mass: 272.08372962
SMILES and InChIs

SMILES:
c1c(=O)c2ccc3ccccc3c2oc1c1ccccc1
Canonical SMILES:
O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1
InChI:
InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
InChIKey:
VFMMPHCGEFXGIP-UHFFFAOYSA-N

Cite this record

CBID:5100 http://www.chembase.cn/molecule-5100.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-4H-benzo[h]chromen-4-one
IUPAC Traditional name
α-naphthoflavone
Synonyms
2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE
alpha-Naphthoflavone
α-Naphthoflavone
ANF,2-phenylbenzo[h]chromen-4-one
alpha-Naphthoflavone
α-NAPHTHOFLAVONE
7,8-Benzoflavone
2-Phenyl-4H-benzo[h]chromen-4-one
alpha-Naphthoflavone
7,8-苯并黄酮
α-萘黄酮
CAS Number
604-59-1
EC Number
210-071-1
MDL Number
MFCD00004985
Beilstein Number
210862
210494
PubChem SID
160968530
99443924
24897748
PubChem CID
11790
CHEMBL
283196
Chemspider ID
11297
DrugBank ID
DB07453
Wikipedia Title
Alpha-Naphthoflavone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 15.5562525  H Acceptors
H Donor LogD (pH = 5.5) 3.956862 
LogD (pH = 7.4) 3.9568617  Log P 3.956862 
Molar Refractivity 83.4214 cm3 Polarizability 32.869404 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 4.73  LOG S -5.49 
Solubility (Water) 8.71e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
white to yellow expand Show data source
Melting Point
153-157 °C(lit.) expand Show data source
156-159°C expand Show data source
156-159°C expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
QL6250000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... ADORA3(140), CYP1A2(1544), PRKDC(5591)rat ... Adora1(29290), Adora2a(25369) expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151727 external link
Yellow crystals
Inhibitor of aryl hydrocarbon hydroxylase.
DrugBank - DB07453 external link
Drug information: experimental
Sigma Aldrich - N5757 external link
包装
1, 5 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cancer Res., 40: 2785 (1980).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle