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545380-35-6 molecular structure
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6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine

ChemBase ID: 175271
Molecular Formular: C22H18N4O3
Molecular Mass: 386.40332
Monoisotopic Mass: 386.13789046
SMILES and InChIs

SMILES:
c1c(ccc2c1c(ncn2)NCCc1ccc(cc1)Oc1ccccc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)c(NCCc1ccc(cc1)Oc1ccccc1)ncn2
InChI:
InChI=1S/C22H18N4O3/c27-26(28)17-8-11-21-20(14-17)22(25-15-24-21)23-13-12-16-6-9-19(10-7-16)29-18-4-2-1-3-5-18/h1-11,14-15H,12-13H2,(H,23,24,25)
InChIKey:
UFAXMTYCHLXRRB-UHFFFAOYSA-N

Cite this record

CBID:175271 http://www.chembase.cn/molecule-175271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
IUPAC Traditional name
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
Synonyms
6-Nitro-N-[2-(4-phenoxyphenyl)ethyl]-4-quinazolinamine
6-Nitro-4-(4-phenoxyphenylethylamino)quinazoline
CAS Number
545380-35-6
PubChem SID
164231181
PubChem CID
71751066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N496955 external link Add to cart
PubChem 71751066 external link
Data Source Data ID Price
TRC
N496955 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.526917  H Acceptors
H Donor LogD (pH = 5.5) 4.9221816 
LogD (pH = 7.4) 4.9453993  Log P 4.945704 
Molar Refractivity 112.2409 cm3 Polarizability 42.57304 Å3
Polar Surface Area 92.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N496955 external link
Intermediate in the preparation of NF-κB transcriptional activators.

REFERENCES

REFERENCES

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  • • Tobe, M., et al.: Bioorg. Med. Chem., 11, 383 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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