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MFCD03371467 molecular structure
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1-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

ChemBase ID: 17137
Molecular Formular: C13H16ClNO2
Molecular Mass: 253.72464
Monoisotopic Mass: 253.08695644
SMILES and InChIs

SMILES:
N1(Cc2c(cccc2)Cl)CCC(CC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCN(CC1)Cc1ccccc1Cl
InChI:
InChI=1S/C13H16ClNO2/c14-12-4-2-1-3-11(12)9-15-7-5-10(6-8-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKey:
IWGYNCJBXZCOMM-UHFFFAOYSA-N

Cite this record

CBID:17137 http://www.chembase.cn/molecule-17137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
Synonyms
1-(2-Chloro-benzyl)-piperidine-4-carboxylic acid
MDL Number
MFCD03371467
PubChem SID
160980444
PubChem CID
3159619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
019151 external link Add to cart Please log in.
Data Source Data ID
PubChem 3159619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7550898  H Acceptors
H Donor LogD (pH = 5.5) -0.13642505 
LogD (pH = 7.4) -0.16906081  Log P -0.13317189 
Molar Refractivity 67.7874 cm3 Polarizability 26.402664 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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