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54997-99-8 molecular structure
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2-nitro-5-(piperidin-1-yl)aniline

ChemBase ID: 41538
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
C1CCCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1N)N1CCCCC1
InChI:
InChI=1S/C11H15N3O2/c12-10-8-9(4-5-11(10)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
InChIKey:
AUNKEFOSUQUFCM-UHFFFAOYSA-N

Cite this record

CBID:41538 http://www.chembase.cn/molecule-41538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-5-(piperidin-1-yl)aniline
IUPAC Traditional name
2-nitro-5-(piperidin-1-yl)aniline
Synonyms
2-Nitro-5-piperidinoaniline
CAS Number
54997-99-8
MDL Number
MFCD00545948
PubChem SID
162046301
PubChem CID
7062246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7062246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.825248  H Acceptors
H Donor LogD (pH = 5.5) 2.6926627 
LogD (pH = 7.4) 2.6927135  Log P 2.692714 
Molar Refractivity 64.6537 cm3 Polarizability 22.963114 Å3
Polar Surface Area 75.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102 - 104 °C expand Show data source
102-104°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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