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MFCD06245861 molecular structure
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2-(1-benzyl-4-methyl-3-oxopiperazin-2-yl)acetic acid

ChemBase ID: 50387
Molecular Formular: C14H18N2O3
Molecular Mass: 262.30432
Monoisotopic Mass: 262.13174245
SMILES and InChIs

SMILES:
C1(=O)C(N(Cc2ccccc2)CCN1C)CC(=O)O
Canonical SMILES:
CN1CCN(C(C1=O)CC(=O)O)Cc1ccccc1
InChI:
InChI=1S/C14H18N2O3/c1-15-7-8-16(10-11-5-3-2-4-6-11)12(14(15)19)9-13(17)18/h2-6,12H,7-10H2,1H3,(H,17,18)
InChIKey:
FNHJJLTYQXBIBO-UHFFFAOYSA-N

Cite this record

CBID:50387 http://www.chembase.cn/molecule-50387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
IUPAC Traditional name
(1-benzyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
Synonyms
2-(1-Benzyl-4-methyl-3-oxo-2-piperazinyl)-acetic acid
MDL Number
MFCD06245861
PubChem SID
162055150
PubChem CID
53408606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053897 external link Add to cart Please log in.
Data Source Data ID
PubChem 53408606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5918598  H Acceptors
H Donor LogD (pH = 5.5) -1.7265047 
LogD (pH = 7.4) -2.1167238  Log P -1.7299445 
Molar Refractivity 70.8612 cm3 Polarizability 27.588896 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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