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7511-46-8 molecular structure
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3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid

ChemBase ID: 18855
Molecular Formular: C7H10N2O4
Molecular Mass: 186.1653
Monoisotopic Mass: 186.06405681
SMILES and InChIs

SMILES:
N1C(=O)NC(C1=O)(CCC(=O)O)C
Canonical SMILES:
OC(=O)CCC1(C)NC(=O)NC1=O
InChI:
InChI=1S/C7H10N2O4/c1-7(3-2-4(10)11)5(12)8-6(13)9-7/h2-3H2,1H3,(H,10,11)(H2,8,9,12,13)
InChIKey:
IJLYHEHUVLPNNI-UHFFFAOYSA-N

Cite this record

CBID:18855 http://www.chembase.cn/molecule-18855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid
IUPAC Traditional name
3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid
Synonyms
3-(4-Methyl-2,5-dioxo-imidazolidin-4-yl)-propionic acid
CAS Number
7511-46-8
MDL Number
MFCD08445781
PubChem SID
160982162
PubChem CID
242015

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 242015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.049376  H Acceptors
H Donor LogD (pH = 5.5) -2.272431 
LogD (pH = 7.4) -4.3440866  Log P -0.801841 
Molar Refractivity 41.0437 cm3 Polarizability 16.063112 Å3
Polar Surface Area 95.5 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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