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42106-50-3 molecular structure
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5-nitro-2-(piperidin-1-yl)benzoic acid

ChemBase ID: 22134
Molecular Formular: C12H14N2O4
Molecular Mass: 250.25056
Monoisotopic Mass: 250.09535694
SMILES and InChIs

SMILES:
c1c(cc(c(c1)N1CCCCC1)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
OC(=O)c1cc(ccc1N1CCCCC1)[N+](=O)[O-]
InChI:
InChI=1S/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey:
BJFMTEPHRNENIO-UHFFFAOYSA-N

Cite this record

CBID:22134 http://www.chembase.cn/molecule-22134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2-(piperidin-1-yl)benzoic acid
IUPAC Traditional name
5-nitro-2-(piperidin-1-yl)benzoic acid
Synonyms
5-Nitro-2-piperidin-1-ylbenzoic acid
5-Nitro-2-piperidin-1-yl-benzoic acid
5-Nitro-2-(piperidine-1-yl)benzoic acid
CAS Number
42106-50-3
MDL Number
MFCD01788140
PubChem SID
160985441
PubChem CID
2942421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2942421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0995183  H Acceptors
H Donor LogD (pH = 5.5) 1.1149548 
LogD (pH = 7.4) -0.57006043  Log P 2.529223 
Molar Refractivity 67.2095 cm3 Polarizability 24.214521 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
194 - 196°C expand Show data source
194-194°C expand Show data source
Hydrophobicity(logP)
3.483 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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