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55480-45-0 molecular structure
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3-(4-methylpiperazin-1-yl)propanoic acid

ChemBase ID: 15178
Molecular Formular: C8H16N2O2
Molecular Mass: 172.22484
Monoisotopic Mass: 172.12117776
SMILES and InChIs

SMILES:
N1(CCN(CC1)C)CCC(=O)O
Canonical SMILES:
CN1CCN(CC1)CCC(=O)O
InChI:
InChI=1S/C8H16N2O2/c1-9-4-6-10(7-5-9)3-2-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKey:
JSHLMMUXJIDENZ-UHFFFAOYSA-N

Cite this record

CBID:15178 http://www.chembase.cn/molecule-15178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylpiperazin-1-yl)propanoic acid
IUPAC Traditional name
3-(4-methylpiperazin-1-yl)propanoic acid
Synonyms
3-(4-Methyl-piperazin-1-yl)-propionic acid
3-(4-methylpiperazin-1-yl)propanoic acid
3-(4-Methylpiperazin-1-yl)propanoic acid dihydrochloride
CAS Number
55480-45-0
MDL Number
MFCD00513444
PubChem SID
160978485
PubChem CID
1395380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1395380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.822171  H Acceptors
H Donor LogD (pH = 5.5) -2.9852026 
LogD (pH = 7.4) -2.9814403  Log P -2.9752517 
Molar Refractivity 46.8222 cm3 Polarizability 18.314745 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.715 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Salt Data
2 HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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