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10338-58-6 molecular structure
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methyl 4-(piperidin-1-yl)benzoate

ChemBase ID: 42851
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

SMILES:
N1(c2ccc(C(=O)OC)cc2)CCCCC1
Canonical SMILES:
COC(=O)c1ccc(cc1)N1CCCCC1
InChI:
InChI=1S/C13H17NO2/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
InChIKey:
DGHBETAWIXVCFO-UHFFFAOYSA-N

Cite this record

CBID:42851 http://www.chembase.cn/molecule-42851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(piperidin-1-yl)benzoate
IUPAC Traditional name
methyl 4-(piperidin-1-yl)benzoate
Synonyms
Methyl 4-(piperidin-1-yl)benzoate
Methyl 4-piperidinobenzenecarboxylate
CAS Number
10338-58-6
MDL Number
MFCD08444024
PubChem SID
162047614
PubChem CID
15154253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15154253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9309015  LogD (pH = 7.4) 2.9350793 
Log P 2.9351327  Molar Refractivity 64.6539 cm3
Polarizability 24.362297 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96 °C expand Show data source
94-96°C 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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