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3235-67-4 molecular structure
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2-(piperidin-1-yl)acetic acid

ChemBase ID: 18665
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
N1(CC(=O)O)CCCCC1
Canonical SMILES:
OC(=O)CN1CCCCC1
InChI:
InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)
InChIKey:
VRDBIJCCXDEZJN-UHFFFAOYSA-N

Cite this record

CBID:18665 http://www.chembase.cn/molecule-18665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-1-yl)acetic acid
IUPAC Traditional name
piperidinoacetic acid
Synonyms
1-piperidinylacetic acid
Piperidin-1-yl-acetic acid
piperidin-1-ylacetic acid
2-(Piperidin-1-yl)acetic acid
CAS Number
3235-67-4
478920-86-4
14593-04-5
MDL Number
MFCD00461042
PubChem SID
160981972
PubChem CID
201097

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8857068  H Acceptors
H Donor LogD (pH = 5.5) -2.211753 
LogD (pH = 7.4) -2.2123144  Log P -2.211711 
Molar Refractivity 38.2147 cm3 Polarizability 14.9515705 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)
Partition Coefficient
0.646 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
96% 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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