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865470-86-6 molecular structure
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5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid

ChemBase ID: 18532
Molecular Formular: C11H16N2O3
Molecular Mass: 224.25634
Monoisotopic Mass: 224.11609238
SMILES and InChIs

SMILES:
c1(oc(cc1)CN1CCN(CC1)C)C(=O)O
Canonical SMILES:
CN1CCN(CC1)Cc1ccc(o1)C(=O)O
InChI:
InChI=1S/C11H16N2O3/c1-12-4-6-13(7-5-12)8-9-2-3-10(16-9)11(14)15/h2-3H,4-8H2,1H3,(H,14,15)
InChIKey:
LGBIOVXCMFIYMZ-UHFFFAOYSA-N

Cite this record

CBID:18532 http://www.chembase.cn/molecule-18532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid
IUPAC Traditional name
5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid
Synonyms
5-[(4-methylpiperazin-1-yl)methyl]-2-furoic acid
5-(4-Methyl-piperazin-1-ylmethyl)-furan-2-carboxylic acid
CAS Number
865470-86-6
MDL Number
MFCD08144739
PubChem SID
160981839
PubChem CID
5108469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5108469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0149634  H Acceptors
H Donor LogD (pH = 5.5) -2.3300393 
LogD (pH = 7.4) -2.4286985  Log P -2.331624 
Molar Refractivity 60.1754 cm3 Polarizability 22.929955 Å3
Polar Surface Area 56.92 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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