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889939-93-9 molecular structure
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4-(4-methylpiperazin-1-yl)pentanoic acid

ChemBase ID: 18865
Molecular Formular: C10H20N2O2
Molecular Mass: 200.278
Monoisotopic Mass: 200.15247789
SMILES and InChIs

SMILES:
N1(CCN(CC1)C)C(CCC(=O)O)C
Canonical SMILES:
CC(N1CCN(CC1)C)CCC(=O)O
InChI:
InChI=1S/C10H20N2O2/c1-9(3-4-10(13)14)12-7-5-11(2)6-8-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKey:
AULHAHRISZYSAQ-UHFFFAOYSA-N

Cite this record

CBID:18865 http://www.chembase.cn/molecule-18865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylpiperazin-1-yl)pentanoic acid
IUPAC Traditional name
4-(4-methylpiperazin-1-yl)pentanoic acid
Synonyms
4-(4-Methyl-piperazin-1-yl)-pentanoic acid
4-(4-methyl-1-piperazinyl)pentanoic acid
CAS Number
889939-93-9
MDL Number
MFCD08445788
PubChem SID
160982172
PubChem CID
18524005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18524005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4253106  H Acceptors
H Donor LogD (pH = 5.5) -2.297078 
LogD (pH = 7.4) -2.2737894  Log P -2.2708755 
Molar Refractivity 55.996 cm3 Polarizability 21.98793 Å3
Polar Surface Area 43.78 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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