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78056-60-7 molecular structure
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2-(1-acetylpiperidin-4-yl)acetic acid

ChemBase ID: 35401
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
N1(C(=O)C)CCC(CC(=O)O)CC1
Canonical SMILES:
OC(=O)CC1CCN(CC1)C(=O)C
InChI:
InChI=1S/C9H15NO3/c1-7(11)10-4-2-8(3-5-10)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKey:
SPNAWRHVQZEFHH-UHFFFAOYSA-N

Cite this record

CBID:35401 http://www.chembase.cn/molecule-35401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-acetylpiperidin-4-yl)acetic acid
IUPAC Traditional name
(1-acetylpiperidin-4-yl)acetic acid
Synonyms
1-Acetyl-4-piperidineacetic acid
(1-Acetylpiperidin-4-yl)acetic acid
CAS Number
78056-60-7
885274-84-0
MDL Number
MFCD12027293
PubChem SID
160998708
PubChem CID
10442408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10442408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5599747  H Acceptors
H Donor LogD (pH = 5.5) -1.3073341 
LogD (pH = 7.4) -3.0810933  Log P -0.32122406 
Molar Refractivity 47.2163 cm3 Polarizability 18.36294 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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