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164394-23-4 molecular structure
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5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid

ChemBase ID: 295500
Molecular Formular: C14H7N3O6
Molecular Mass: 313.22188
Monoisotopic Mass: 313.03348496
SMILES and InChIs

SMILES:
c1cc(nc2c1cc(c1c2nc(cc1)C(=O)O)[N+](=O)[O-])C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(n1)c1nc(ccc1c(c2)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C14H7N3O6/c18-13(19)8-3-1-6-5-10(17(22)23)7-2-4-9(14(20)21)16-12(7)11(6)15-8/h1-5H,(H,18,19)(H,20,21)
InChIKey:
XZQXNUFLUBLEIO-UHFFFAOYSA-N

Cite this record

CBID:295500 http://www.chembase.cn/molecule-295500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
IUPAC Traditional name
5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
Synonyms
5-Nitro-1,10-phenanthroline-2,9-dicarboxylic acid hydrate
5-硝基邻二氮杂菲-2,9-二羧酸一水合物
CAS Number
164394-23-4
MDL Number
MFCD00209668
PubChem SID
180681031
PubChem CID
7567138

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 7567138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2444289  H Acceptors
H Donor LogD (pH = 5.5) -1.595731 
LogD (pH = 7.4) -4.411829  Log P 2.3154058 
Molar Refractivity 73.9895 cm3 Polarizability 30.163979 Å3
Polar Surface Area 143.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 215°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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