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5028-23-9 molecular structure
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N,N-dimethyl-3-nitropyridin-2-amine

ChemBase ID: 29718
Molecular Formular: C7H9N3O2
Molecular Mass: 167.16526
Monoisotopic Mass: 167.06947654
SMILES and InChIs

SMILES:
c1cnc(c(c1)[N+](=O)[O-])N(C)C
Canonical SMILES:
CN(c1ncccc1[N+](=O)[O-])C
InChI:
InChI=1S/C7H9N3O2/c1-9(2)7-6(10(11)12)4-3-5-8-7/h3-5H,1-2H3
InChIKey:
HOESCRDIWBIVCL-UHFFFAOYSA-N

Cite this record

CBID:29718 http://www.chembase.cn/molecule-29718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-3-nitropyridin-2-amine
IUPAC Traditional name
N,N-dimethyl-3-nitropyridin-2-amine
Synonyms
N,N-Dimethyl-3-nitropyridin-2-amine
N,N-Dimethyl-3-nitropyridin-2-amine
CAS Number
5028-23-9
MDL Number
MFCD00956024
PubChem SID
160993025
PubChem CID
556588

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3979666  LogD (pH = 7.4) 1.3980578 
Log P 1.398059  Molar Refractivity 44.9637 cm3
Polarizability 16.169754 Å3 Polar Surface Area 59.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H9N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000426 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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