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401804-56-6 molecular structure
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4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid

ChemBase ID: 18754
Molecular Formular: C14H20N2O3
Molecular Mass: 264.3202
Monoisotopic Mass: 264.14739251
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCN1CCN(CC1)C)O
Canonical SMILES:
CN1CCN(CC1)CCOc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H20N2O3/c1-15-6-8-16(9-7-15)10-11-19-13-4-2-12(3-5-13)14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
InChIKey:
MKUXKMKQINFDFG-UHFFFAOYSA-N

Cite this record

CBID:18754 http://www.chembase.cn/molecule-18754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
IUPAC Traditional name
4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
Synonyms
4-[2-(4-Methyl-piperazin-1-yl)-ethoxy]-benzoic acid
CAS Number
401804-56-6
MDL Number
MFCD08146605
PubChem SID
160982061
PubChem CID
6504236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 6504236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.301979  H Acceptors
H Donor LogD (pH = 5.5) -1.3866315 
LogD (pH = 7.4) -1.410986  Log P -1.3728272 
Molar Refractivity 73.8466 cm3 Polarizability 28.546116 Å3
Polar Surface Area 53.01 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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