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107416-50-2 molecular structure
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2-phenyl-2-(piperidin-1-yl)acetic acid hydrochloride

ChemBase ID: 14867
Molecular Formular: C13H18ClNO2
Molecular Mass: 255.74052
Monoisotopic Mass: 255.1026065
SMILES and InChIs

SMILES:
C(c1ccccc1)(N1CCCCC1)C(=O)O.Cl
Canonical SMILES:
OC(=O)C(c1ccccc1)N1CCCCC1.Cl
InChI:
InChI=1S/C13H17NO2.ClH/c15-13(16)12(11-7-3-1-4-8-11)14-9-5-2-6-10-14;/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,15,16);1H
InChIKey:
MULQQZUACAAXSJ-UHFFFAOYSA-N

Cite this record

CBID:14867 http://www.chembase.cn/molecule-14867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-2-(piperidin-1-yl)acetic acid hydrochloride
IUPAC Traditional name
phenyl(piperidin-1-yl)acetic acid hydrochloride
Synonyms
Phenyl-piperidin-1-yl-acetic acid hydrochloride
CAS Number
107416-50-2
MDL Number
MFCD06801198
PubChem SID
160978174
PubChem CID
16189437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 16189437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7071826  H Acceptors
H Donor LogD (pH = 5.5) -0.27540413 
LogD (pH = 7.4) -0.27624273  Log P -0.2753891 
Molar Refractivity 62.5726 cm3 Polarizability 24.52046 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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