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915921-24-3 molecular structure
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2-chloro-5-(piperidin-1-yl)benzoic acid

ChemBase ID: 31087
Molecular Formular: C12H14ClNO2
Molecular Mass: 239.69806
Monoisotopic Mass: 239.07130637
SMILES and InChIs

SMILES:
c1(cc(N2CCCCC2)ccc1Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cc(ccc1Cl)N1CCCCC1
InChI:
InChI=1S/C12H14ClNO2/c13-11-5-4-9(8-10(11)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey:
QARRYDHZJVYXCJ-UHFFFAOYSA-N

Cite this record

CBID:31087 http://www.chembase.cn/molecule-31087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(piperidin-1-yl)benzoic acid
IUPAC Traditional name
2-chloro-5-(piperidin-1-yl)benzoic acid
Synonyms
2-chloro-5-(1-piperidinyl)benzoic acid
2-Chloro-5-piperidin-1-yl-benzoic acid
CAS Number
915921-24-3
MDL Number
MFCD08691852
PubChem SID
160994394
PubChem CID
28065482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3790123  H Acceptors
H Donor LogD (pH = 5.5) 1.2675716 
LogD (pH = 7.4) -0.062046647  Log P 1.5869718 
Molar Refractivity 64.6896 cm3 Polarizability 24.175455 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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