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883543-32-6 molecular structure
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5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid

ChemBase ID: 18531
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
SMILES and InChIs

SMILES:
c1(oc(cc1)CN1CCC(CC1)C)C(=O)O
Canonical SMILES:
CC1CCN(CC1)Cc1ccc(o1)C(=O)O
InChI:
InChI=1S/C12H17NO3/c1-9-4-6-13(7-5-9)8-10-2-3-11(16-10)12(14)15/h2-3,9H,4-8H2,1H3,(H,14,15)
InChIKey:
PBBKTCULMQMPMT-UHFFFAOYSA-N

Cite this record

CBID:18531 http://www.chembase.cn/molecule-18531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
IUPAC Traditional name
5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
Synonyms
5-[(4-methyl-1-piperidinyl)methyl]-2-furoic acid
5-(4-Methyl-piperidin-1-ylmethyl)-furan-2-carboxylic acid
CAS Number
883543-32-6
MDL Number
MFCD08144738
PubChem SID
160981838
PubChem CID
6490300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6490300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.663234  H Acceptors
H Donor LogD (pH = 5.5) -1.040997 
LogD (pH = 7.4) -1.065047  Log P -1.041342 
Molar Refractivity 60.8159 cm3 Polarizability 23.233446 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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