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379724-54-6 molecular structure
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1-(4-chlorobenzoyl)piperidine-4-carboxylic acid

ChemBase ID: 37656
Molecular Formular: C13H14ClNO3
Molecular Mass: 267.70816
Monoisotopic Mass: 267.06622099
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Cl
Canonical SMILES:
O=C(c1ccc(cc1)Cl)N1CCC(CC1)C(=O)O
InChI:
InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)12(16)15-7-5-10(6-8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKey:
FGLQAKJRFPNIJT-UHFFFAOYSA-N

Cite this record

CBID:37656 http://www.chembase.cn/molecule-37656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorobenzoyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(4-chlorobenzoyl)piperidine-4-carboxylic acid
Synonyms
1-(4-Chlorobenzoyl)-4-piperidinecarboxylic acid
1-(4-chlorobenzoyl)piperidine-4-carboxylic acid
CAS Number
379724-54-6
MDL Number
MFCD03014156
PubChem SID
161000963
PubChem CID
738125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 738125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9348054  H Acceptors
H Donor LogD (pH = 5.5) 0.37618458 
LogD (pH = 7.4) -1.2468922  Log P 1.9483936 
Molar Refractivity 68.1165 cm3 Polarizability 25.936512 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174 - 176 °C expand Show data source
Storage Warning
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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