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352673-01-9 molecular structure
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1-(3-nitrobenzoyl)piperidine-4-carboxylic acid

ChemBase ID: 42472
Molecular Formular: C13H14N2O5
Molecular Mass: 278.26066
Monoisotopic Mass: 278.09027156
SMILES and InChIs

SMILES:
C1CN(CCC1C(=O)O)C(=O)c1cccc(c1)[N+](=O)[O-]
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C13H14N2O5/c16-12(10-2-1-3-11(8-10)15(19)20)14-6-4-9(5-7-14)13(17)18/h1-3,8-9H,4-7H2,(H,17,18)
InChIKey:
OLNXQUYMKRMJIU-UHFFFAOYSA-N

Cite this record

CBID:42472 http://www.chembase.cn/molecule-42472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
Synonyms
1-(3-Nitrobenzoyl)-4-piperidinecarboxylic acid
1-(3-Nitrobenzoyl)piperidine-4-carboxylic acid
CAS Number
352673-01-9
MDL Number
MFCD02070165
PubChem SID
162047235
PubChem CID
1217070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1217070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4476366  H Acceptors
H Donor LogD (pH = 5.5) -0.75771177 
LogD (pH = 7.4) -2.1060655  Log P 1.2843331 
Molar Refractivity 70.6364 cm3 Polarizability 25.99884 Å3
Polar Surface Area 103.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 188 °C expand Show data source
185-188°C 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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