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150376-36-6 molecular structure
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2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid

ChemBase ID: 249539
Molecular Formular: C6H8N2O4
Molecular Mass: 172.13872
Monoisotopic Mass: 172.04840675
SMILES and InChIs

SMILES:
N1(C(=O)N(CC1=O)C)CC(=O)O
Canonical SMILES:
OC(=O)CN1C(=O)CN(C1=O)C
InChI:
InChI=1S/C6H8N2O4/c1-7-2-4(9)8(6(7)12)3-5(10)11/h2-3H2,1H3,(H,10,11)
InChIKey:
FQTJZLUYYAUJSV-UHFFFAOYSA-N

Cite this record

CBID:249539 http://www.chembase.cn/molecule-249539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid
IUPAC Traditional name
(3-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid
Synonyms
(3-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid
(3-methyl-2,5-dioxo-1-imidazolidinyl)acetic acid
CAS Number
150376-36-6
MDL Number
MFCD06655889
PubChem SID
164305449
PubChem CID
4962467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.484365  H Acceptors
H Donor LogD (pH = 5.5) -3.531586 
LogD (pH = 7.4) -4.904881  Log P -1.524885 
Molar Refractivity 36.9241 cm3 Polarizability 14.265914 Å3
Polar Surface Area 77.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
-0.816 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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