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878441-48-6 molecular structure
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3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

ChemBase ID: 17857
Molecular Formular: C9H10N4O3
Molecular Mass: 222.2007
Monoisotopic Mass: 222.0752902
SMILES and InChIs

SMILES:
c12n(c(=O)c(c([nH]1)C)CCC(=O)O)ncn2
Canonical SMILES:
Cc1c(CCC(=O)O)c(=O)n2c([nH]1)ncn2
InChI:
InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)13-9(12-5)10-4-11-13/h4H,2-3H2,1H3,(H,14,15)(H,10,11,12)
InChIKey:
MMSLJBLQCQNPAU-UHFFFAOYSA-N

Cite this record

CBID:17857 http://www.chembase.cn/molecule-17857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
IUPAC Traditional name
3-{5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
Synonyms
3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid
3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
3-(5-Methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CAS Number
878441-48-6
MDL Number
MFCD07186562
PubChem SID
160981164
PubChem CID
6485513

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.503555  H Acceptors
H Donor LogD (pH = 5.5) -1.8077366 
LogD (pH = 7.4) -3.19416  Log P 0.18052466 
Molar Refractivity 57.2646 cm3 Polarizability 20.049706 Å3
Polar Surface Area 97.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.778 expand Show data source
Hydrophobicity(logP)
-1.88 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
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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