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53638-54-3 molecular structure
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8-nitroquinazolin-4-ol

ChemBase ID: 816221
Molecular Formular: C8H5N3O3
Molecular Mass: 191.1436
Monoisotopic Mass: 191.03309104
SMILES and InChIs

SMILES:
c1cc(c2ncnc(c2c1)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1ncnc2O
InChI:
InChI=1S/C8H5N3O3/c12-8-5-2-1-3-6(11(13)14)7(5)9-4-10-8/h1-4H,(H,9,10,12)
InChIKey:
FECQXFFMBXNHLB-UHFFFAOYSA-N

Cite this record

CBID:816221 http://www.chembase.cn/molecule-816221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-nitroquinazolin-4-ol
IUPAC Traditional name
8-nitroquinazolin-4-ol
Synonyms
8-NITROQUINAZOLIN-4-OL
CAS Number
53638-54-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40185 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40185 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.829606  H Acceptors
H Donor LogD (pH = 5.5) 1.655937 
LogD (pH = 7.4) 1.6557797  Log P 1.655939 
Molar Refractivity 47.4154 cm3 Polarizability 18.56325 Å3
Polar Surface Area 89.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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