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352673-16-6 molecular structure
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1-(2-chlorobenzoyl)piperidine-4-carboxylic acid

ChemBase ID: 13309
Molecular Formular: C13H14ClNO3
Molecular Mass: 267.70816
Monoisotopic Mass: 267.06622099
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)N1CCC(CC1)C(=O)O)Cl
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)c1ccccc1Cl
InChI:
InChI=1S/C13H14ClNO3/c14-11-4-2-1-3-10(11)12(16)15-7-5-9(6-8-15)13(17)18/h1-4,9H,5-8H2,(H,17,18)
InChIKey:
WCERMHZIGNICHV-UHFFFAOYSA-N

Cite this record

CBID:13309 http://www.chembase.cn/molecule-13309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorobenzoyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(2-chlorobenzoyl)piperidine-4-carboxylic acid
Synonyms
1-(2-chlorobenzoyl)piperidine-4-carboxylic acid
1-(2-Chloro-benzoyl)-piperidine-4-carboxylic acid
CAS Number
352673-16-6
MDL Number
MFCD02070180
PubChem SID
160976616
PubChem CID
778084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 778084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.886506  H Acceptors
H Donor LogD (pH = 5.5) 0.32967207 
LogD (pH = 7.4) -1.272126  Log P 1.9483936 
Molar Refractivity 68.1165 cm3 Polarizability 25.94984 Å3
Polar Surface Area 57.61 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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