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2158-03-4 molecular structure
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piperidine-1-carboxamide

ChemBase ID: 138726
Molecular Formular: C6H12N2O
Molecular Mass: 128.17228
Monoisotopic Mass: 128.09496301
SMILES and InChIs

SMILES:
C1CCN(CC1)C(=O)N
Canonical SMILES:
NC(=O)N1CCCCC1
InChI:
InChI=1S/C6H12N2O/c7-6(9)8-4-2-1-3-5-8/h1-5H2,(H2,7,9)
InChIKey:
JSPCTNUQYWIIOT-UHFFFAOYSA-N

Cite this record

CBID:138726 http://www.chembase.cn/molecule-138726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
piperidine-1-carboxamide
IUPAC Traditional name
1-piperidinecarboxamide
Synonyms
1-Carbamylpiperidine
1-Piperidinecarboxamide
Piperidine-1-carboxylic acid amide
1-氨基甲酰基哌啶
1-哌啶甲酰胺
CAS Number
2158-03-4
EC Number
218-476-5
MDL Number
MFCD00075305
PubChem SID
24861277
162232977
PubChem CID
72887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -0.066115595  Log P -0.066115595 
Molar Refractivity 35.078 cm3 Polarizability 13.415068 Å3
Polar Surface Area 46.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 16.231316 
H Acceptors H Donor
LogD (pH = 5.5) -0.066115655 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106 °C(lit.) expand Show data source
99 - 101°C expand Show data source
Hydrophobicity(logP)
-0.795 expand Show data source
RTECS
TM5975700 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H12N2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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