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30741-72-1 molecular structure
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3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid

ChemBase ID: 18856
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
N1C(=O)C(NC1=O)(CCC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)CCC1(NC(=O)NC1=O)c1ccccc1
InChI:
InChI=1S/C12H12N2O4/c15-9(16)6-7-12(8-4-2-1-3-5-8)10(17)13-11(18)14-12/h1-5H,6-7H2,(H,15,16)(H2,13,14,17,18)
InChIKey:
RUWPCCQWDIAGAJ-UHFFFAOYSA-N

Cite this record

CBID:18856 http://www.chembase.cn/molecule-18856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid
IUPAC Traditional name
3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid
Synonyms
3-(2,5-Dioxo-4-phenyl-imidazolidin-4-yl)-propionic acid
3-(2,5-Dioxo-4-phenylimidazolidin-4-yl)propanoic acid
CAS Number
30741-72-1
6939-92-0
MDL Number
MFCD08445744
PubChem SID
160982163
PubChem CID
236331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 236331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.140491  H Acceptors
H Donor LogD (pH = 5.5) -0.80935436 
LogD (pH = 7.4) -2.5088718  Log P 0.5658241 
Molar Refractivity 60.9077 cm3 Polarizability 23.67039 Å3
Polar Surface Area 95.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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