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883542-33-4 molecular structure
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1-(furan-2-ylmethyl)piperidine-3-carboxylic acid

ChemBase ID: 16944
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
N1(CC(CCC1)C(=O)O)Cc1ccco1
Canonical SMILES:
OC(=O)C1CCCN(C1)Cc1ccco1
InChI:
InChI=1S/C11H15NO3/c13-11(14)9-3-1-5-12(7-9)8-10-4-2-6-15-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)
InChIKey:
WFDYISHJAUCVRQ-UHFFFAOYSA-N

Cite this record

CBID:16944 http://www.chembase.cn/molecule-16944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(furan-2-ylmethyl)piperidine-3-carboxylic acid
IUPAC Traditional name
1-(furan-2-ylmethyl)piperidine-3-carboxylic acid
Synonyms
1-(2-furylmethyl)piperidine-3-carboxylic acid
1-Furan-2-ylmethyl-piperidine-3-carboxylic acid
CAS Number
883542-33-4
MDL Number
MFCD07643173
PubChem SID
160980251
PubChem CID
6483883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6483883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6029055  H Acceptors
H Donor LogD (pH = 5.5) -1.5264791 
LogD (pH = 7.4) -1.5338463  Log P -1.5237095 
Molar Refractivity 55.2195 cm3 Polarizability 21.41932 Å3
Polar Surface Area 53.68 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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