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35975-00-9 molecular structure
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6-nitroquinolin-5-amine

ChemBase ID: 89037
Molecular Formular: C9H7N3O2
Molecular Mass: 189.17078
Monoisotopic Mass: 189.05382648
SMILES and InChIs

SMILES:
n1cccc2c(c(ccc12)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1N)cccn2
InChI:
InChI=1S/C9H7N3O2/c10-9-6-2-1-5-11-7(6)3-4-8(9)12(13)14/h1-5H,10H2
InChIKey:
TYBYHEXFKFLRFT-UHFFFAOYSA-N

Cite this record

CBID:89037 http://www.chembase.cn/molecule-89037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitroquinolin-5-amine
IUPAC Traditional name
5-quinolinamine, 6-nitro-
Synonyms
5-Amino-6-nitroquinoline
6-Nitroquinolin-5-amine
5-Amino-6-nitroquinoline
5-氨基-6-硝基喹啉
CAS Number
35975-00-9
EC Number
252-822-6
MDL Number
MFCD00006798
Beilstein Number
166360
PubChem SID
162075923
24848544
PubChem CID
118901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.438244  H Acceptors
H Donor LogD (pH = 5.5) 1.8608549 
LogD (pH = 7.4) 1.8915515  Log P 1.8919587 
Molar Refractivity 51.0002 cm3 Polarizability 19.936584 Å3
Polar Surface Area 82.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
272-273 °C (dec.)(lit.) expand Show data source
272-273°C expand Show data source
ca 273°C dec. expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
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)
C9H7N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 145025 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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