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915922-85-9 molecular structure
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2-(1-ethylpiperidin-4-yl)acetic acid

ChemBase ID: 30840
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
N1(CCC(CC(=O)O)CC1)CC
Canonical SMILES:
CCN1CCC(CC1)CC(=O)O
InChI:
InChI=1S/C9H17NO2/c1-2-10-5-3-8(4-6-10)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKey:
DDHNVBMJTWHLJI-UHFFFAOYSA-N

Cite this record

CBID:30840 http://www.chembase.cn/molecule-30840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-ethylpiperidin-4-yl)acetic acid
IUPAC Traditional name
(1-ethylpiperidin-4-yl)acetic acid
Synonyms
(1-ethylpiperidin-4-yl)acetic acid
(1-Ethyl-piperidin-4-yl)-acetic acid
CAS Number
915922-85-9
MDL Number
MFCD08059874
PubChem SID
160994147
PubChem CID
18918276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18918276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5275235  H Acceptors
H Donor LogD (pH = 5.5) -1.953946 
LogD (pH = 7.4) -1.922008  Log P -1.9203986 
Molar Refractivity 47.6937 cm3 Polarizability 18.621471 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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