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764642-23-1 molecular structure
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3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid

ChemBase ID: 17545
Molecular Formular: C9H12N2O3
Molecular Mass: 196.20318
Monoisotopic Mass: 196.08479225
SMILES and InChIs

SMILES:
n1(c(cc(nc1=O)C)C)CCC(=O)O
Canonical SMILES:
Cc1cc(C)nc(=O)n1CCC(=O)O
InChI:
InChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey:
YABWUHTZYHYWMR-UHFFFAOYSA-N

Cite this record

CBID:17545 http://www.chembase.cn/molecule-17545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid
IUPAC Traditional name
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
Synonyms
3-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid
3-(4,6-Dimethyl-2-oxopyrimidin-1(2H)-yl)propanoic acid hydrochloride
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoic acid
CAS Number
764642-23-1
MDL Number
MFCD00457976
MFCD00449304
PubChem SID
160980852
PubChem CID
6484627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.303831  H Acceptors
H Donor LogD (pH = 5.5) -1.4705557 
LogD (pH = 7.4) -3.2097957  Log P -0.24958652 
Molar Refractivity 51.0551 cm3 Polarizability 18.866688 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.649 expand Show data source
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
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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