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141943-04-6 molecular structure
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1-benzylpiperidine-3-carboxylic acid hydrochloride

ChemBase ID: 15686
Molecular Formular: C13H18ClNO2
Molecular Mass: 255.74052
Monoisotopic Mass: 255.1026065
SMILES and InChIs

SMILES:
C1(C(=O)O)CN(Cc2ccccc2)CCC1.Cl
Canonical SMILES:
OC(=O)C1CCCN(C1)Cc1ccccc1.Cl
InChI:
InChI=1S/C13H17NO2.ClH/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10H2,(H,15,16);1H
InChIKey:
GDQLYIBFDWPBDT-UHFFFAOYSA-N

Cite this record

CBID:15686 http://www.chembase.cn/molecule-15686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylpiperidine-3-carboxylic acid hydrochloride
IUPAC Traditional name
1-benzylpiperidine-3-carboxylic acid hydrochloride
Synonyms
1-Benzylpiperidine-3-carboxylic acid hydrochloride
CAS Number
141943-04-6
50585-92-7
MDL Number
MFCD06799952
PubChem SID
160978993
PubChem CID
44119631

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.763939  H Acceptors
H Donor LogD (pH = 5.5) -0.5922577 
LogD (pH = 7.4) -0.5881527  Log P -0.58683723 
Molar Refractivity 62.8286 cm3 Polarizability 24.522387 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222°C expand Show data source
Hydrophobicity(logP)
0.083 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
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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