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467430-50-8 molecular structure
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1-carbamoylpiperidine-4-carboxylic acid

ChemBase ID: 15734
Molecular Formular: C7H12N2O3
Molecular Mass: 172.18178
Monoisotopic Mass: 172.08479225
SMILES and InChIs

SMILES:
C(=O)(N1CCC(CC1)C(=O)O)N
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)N
InChI:
InChI=1S/C7H12N2O3/c8-7(12)9-3-1-5(2-4-9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)
InChIKey:
SIYQEPJUSPTPGW-UHFFFAOYSA-N

Cite this record

CBID:15734 http://www.chembase.cn/molecule-15734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-carbamoylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-carbamoylpiperidine-4-carboxylic acid
Synonyms
1-(Aminocarbonyl)piperidine-4-carboxylic acid
1-Carbamoyl-4-carboxypiperidine
1-(Aminocarbonyl)-4-carboxypiperidine
4-Carboxypiperidine-1-carboxamide
1-Carbamoylpiperidine-4-carboxylic acid
CAS Number
467430-50-8
MDL Number
MFCD06655891
PubChem SID
160979041
PubChem CID
3875700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3875700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3416286  H Acceptors
H Donor LogD (pH = 5.5) -2.0290568 
LogD (pH = 7.4) -3.7756696  Log P -0.8433711 
Molar Refractivity 41.3179 cm3 Polarizability 15.88789 Å3
Polar Surface Area 83.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193 - 195°C expand Show data source
196(dec.)°C expand Show data source
Hydrophobicity(logP)
-2.312 expand Show data source
Storage Warning
Harmful/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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