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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 878441-48-6
• MDL Number: MFCD07186562
• PubChem SID: 160981164
• PubChem CID: 6485513

CALCULATED PROPERTIES

• Acid pKa: 3.503555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8077366
• LogD (pH = 7.4): -3.19416
• Log P: 0.18052466
• Molar Refractivity: 57.2646 cm^3
• Polarizability: 20.049706 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.778
• Hydrophobicity(logP): -1.88

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%