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331947-27-4 molecular structure
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2-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

ChemBase ID: 10865
Molecular Formular: C13H22N2O3
Molecular Mass: 254.32538
Monoisotopic Mass: 254.16304257
SMILES and InChIs

SMILES:
C(=O)(N1CCN(CC1)C)C1C(C(=O)O)CCCC1
Canonical SMILES:
CN1CCN(CC1)C(=O)C1CCCCC1C(=O)O
InChI:
InChI=1S/C13H22N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKey:
XKZDSAVFHPKHNV-UHFFFAOYSA-N

Cite this record

CBID:10865 http://www.chembase.cn/molecule-10865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
IUPAC Traditional name
2-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
Synonyms
2-(4-Methyl-piperazine-1-carbonyl)-cyclohexanecarboxylic acid
CAS Number
331947-27-4
MDL Number
MFCD00586050
PubChem SID
160974172
PubChem CID
306753

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 306753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.303114  H Acceptors
H Donor LogD (pH = 5.5) -1.8149185 
LogD (pH = 7.4) -2.2889428  Log P -1.8279305 
Molar Refractivity 67.7515 cm3 Polarizability 26.497253 Å3
Polar Surface Area 60.85 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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