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42606-33-7 molecular structure
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3-nitroquinolin-4-amine

ChemBase ID: 816162
Molecular Formular: C9H7N3O2
Molecular Mass: 189.17078
Monoisotopic Mass: 189.05382648
SMILES and InChIs

SMILES:
c1cc2c(cc1)c(c(cn2)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1cnc2c(c1N)cccc2
InChI:
InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
InChIKey:
SKPRPEJLFKCOAB-UHFFFAOYSA-N

Cite this record

CBID:816162 http://www.chembase.cn/molecule-816162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitroquinolin-4-amine
IUPAC Traditional name
3-nitroquinolin-4-amine
Synonyms
4-AMINO-3-NITROQUINOLINE
CAS Number
42606-33-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39998 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39998 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.31549  H Acceptors
H Donor LogD (pH = 5.5) 1.884806 
LogD (pH = 7.4) 1.8918679  Log P 1.8919587 
Molar Refractivity 51.0002 cm3 Polarizability 19.937685 Å3
Polar Surface Area 82.05 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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