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28181-39-7 molecular structure
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3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid

ChemBase ID: 117481
Molecular Formular: C8H10N2O4
Molecular Mass: 198.176
Monoisotopic Mass: 198.06405681
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(=O)[nH]c1C)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C8H10N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
InChIKey:
MXMIHOZDATZMMH-UHFFFAOYSA-N

Cite this record

CBID:117481 http://www.chembase.cn/molecule-117481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid
IUPAC Traditional name
3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)propanoic acid
Synonyms
3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid
CAS Number
28181-39-7
MDL Number
MFCD08444489
PubChem SID
162102720
PubChem CID
14245505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14245505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P -0.68877226  Molar Refractivity 47.0129 cm3
Polarizability 17.613846 Å3 Polar Surface Area 95.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.0983973  H Acceptors
H Donor LogD (pH = 5.5) -2.1040514 
LogD (pH = 7.4) -3.7892702 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
306 - 308°C expand Show data source
Partition Coefficient
-0.938 expand Show data source
Hydrophobicity(logP)
-0.846 expand Show data source
Purity
95% expand Show data source
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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