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938458-79-8 molecular structure
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4-(2,4-dioxoimidazolidin-1-yl)benzoic acid

ChemBase ID: 143931
Molecular Formular: C10H8N2O4
Molecular Mass: 220.18152
Monoisotopic Mass: 220.04840675
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)O)N1CC(=O)NC1=O
Canonical SMILES:
O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C10H8N2O4/c13-8-5-12(10(16)11-8)7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,13,16)
InChIKey:
OKHQUQUPALGCKL-UHFFFAOYSA-N

Cite this record

CBID:143931 http://www.chembase.cn/molecule-143931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-dioxoimidazolidin-1-yl)benzoic acid
IUPAC Traditional name
4-(2,4-dioxoimidazolidin-1-yl)benzoic acid
Synonyms
4-(2,4-Dioxoimidazolidin-1-yl)benzoic acid
4-(2,4-dioxoimidazolidin-1-yl)benzoic acid
CAS Number
938458-79-8
MDL Number
MFCD04324141
PubChem SID
162238148
PubChem CID
28063057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28063057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1098857  H Acceptors
H Donor LogD (pH = 5.5) -1.315427 
LogD (pH = 7.4) -3.0128849  Log P 0.088996954 
Molar Refractivity 52.9766 cm3 Polarizability 19.993334 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C10H8N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00526 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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