3-{2,5-dimethyl-7-oxo-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 114921
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: n12c(nc(c(c1=O)CCC(=O)O)C)[nH]c(n2)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1=O)nc([nH]2)C
• InChI: InChI=1S/C10H12N4O3/c1-5-7(3-4-8(15)16)9(17)14-10(11-5)12-6(2)13-14/h3-4H2,1-2H3,(H,15,16)(H,11,12,13)
• InChIKey: LMFJKBXQEDYGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dimethyl-7-oxo-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(2,5-Dimethyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)- propanoic acid; 3-(2,5-dimethyl-7-oxo-3,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid; 3-(2,5-dimethyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• CAS Number: 883550-13-8
• MDL Number: MFCD08059585; MFCD07186564
• PubChem SID: 162099703
• PubChem CID: 6497232

CALCULATED PROPERTIES

• Acid pKa: 4.1380816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5004506
• LogD (pH = 7.4): -3.1978924
• Log P: -0.12290195
• Molar Refractivity: 59.093 cm^3
• Polarizability: 21.90385 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.066
• Hydrophobicity(logP): -1.44

Product Information

• Purity: 91%; 95%