Home > Compound List > Compound details
5274-99-7 molecular structure
click picture or here to close

1-benzoylpiperidine-4-carboxylic acid

ChemBase ID: 28178
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)O)CC1)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)N1CCC(CC1)C(=O)O
InChI:
InChI=1S/C13H15NO3/c15-12(10-4-2-1-3-5-10)14-8-6-11(7-9-14)13(16)17/h1-5,11H,6-9H2,(H,16,17)
InChIKey:
ZTGMNCCDDKBPML-UHFFFAOYSA-N

Cite this record

CBID:28178 http://www.chembase.cn/molecule-28178.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzoylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-benzoylpiperidine-4-carboxylic acid
Synonyms
1-(Phenylcarbonyl)piperidine-4-carboxylic acid
1-Benzoylpiperidine-4-carboxylic acid 98%
1-Benzoylpiperidine-4-carboxylic acid
CAS Number
5274-99-7
MDL Number
MFCD00040747
PubChem SID
160991485
PubChem CID
78935

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1342535  H Acceptors
H Donor LogD (pH = 5.5) -0.036773067 
LogD (pH = 7.4) -1.7327647  Log P 1.3443489 
Molar Refractivity 63.3117 cm3 Polarizability 24.014463 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
129 - 131°C expand Show data source
144-146°C expand Show data source
Hydrophobicity(logP)
0.283 expand Show data source
Storage Warning
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle