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303994-58-3 molecular structure
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1-(4-nitrobenzoyl)piperidine-4-carboxylic acid

ChemBase ID: 40067
Molecular Formular: C13H14N2O5
Molecular Mass: 278.26066
Monoisotopic Mass: 278.09027156
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H14N2O5/c16-12(9-1-3-11(4-2-9)15(19)20)14-7-5-10(6-8-14)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKey:
VFTSLMZECVJNRT-UHFFFAOYSA-N

Cite this record

CBID:40067 http://www.chembase.cn/molecule-40067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrobenzoyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(4-nitrobenzoyl)piperidine-4-carboxylic acid
Synonyms
1-(4-Nitrobenzoyl)-4-piperidinecarboxylic acid
1-(4-nitrobenzoyl)piperidine-4-carboxylic acid
CAS Number
303994-58-3
MDL Number
MFCD01568757
PubChem SID
162044830
PubChem CID
737424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6385174  H Acceptors
H Donor LogD (pH = 5.5) -0.61420774 
LogD (pH = 7.4) -2.059855  Log P 1.2843331 
Molar Refractivity 69.6322 cm3 Polarizability 25.999132 Å3
Polar Surface Area 100.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202 - 204 °C expand Show data source
202-204°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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