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438192-02-0 molecular structure
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1-(2-nitrophenyl)piperidine-4-carboxylic acid

ChemBase ID: 22094
Molecular Formular: C12H14N2O4
Molecular Mass: 250.25056
Monoisotopic Mass: 250.09535694
SMILES and InChIs

SMILES:
c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H14N2O4/c15-12(16)9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(17)18/h1-4,9H,5-8H2,(H,15,16)
InChIKey:
KFUXTZKDCWHNGQ-UHFFFAOYSA-N

Cite this record

CBID:22094 http://www.chembase.cn/molecule-22094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-nitrophenyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(2-nitrophenyl)piperidine-4-carboxylic acid
Synonyms
1-(2-Nitrophenyl)piperidine-4-carboxylic acid
2-(4-Carboxypiperidin-1-yl)nitrobenzene
CAS Number
438192-02-0
MDL Number
MFCD06362460
PubChem SID
160985401
PubChem CID
4868411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4868411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6912534  H Acceptors
H Donor LogD (pH = 5.5) 0.26255357 
LogD (pH = 7.4) -1.2243967  Log P 1.9664439 
Molar Refractivity 66.1932 cm3 Polarizability 24.243551 Å3
Polar Surface Area 86.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-172°C expand Show data source
Hydrophobicity(logP)
2.092 expand Show data source
Storage Warning
IRRITANT expand Show data source
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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