2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid

• ChemBase ID: 30036
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c12n(nc(n1)CC(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)nc2n1nc(n2)CC(=O)O
• InChI: InChI=1S/C9H10N4O2/c1-5-3-6(2)13-9(10-5)11-7(12-13)4-8(14)15/h3H,4H2,1-2H3,(H,14,15)
• InChIKey: PFEYZNRDVANGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• IUPAC Traditional name: {5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• Synonyms: (5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-acetic acid; 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid; (5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid

Database IDs

• CAS Number: 256348-41-1
• MDL Number: MFCD00708189
• PubChem SID: 160993343
• PubChem CID: 774409

CALCULATED PROPERTIES

• Acid pKa: 3.576658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82507235
• LogD (pH = 7.4): -2.296591
• Log P: 1.0942626
• Molar Refractivity: 64.3146 cm^3
• Polarizability: 19.339275 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.171

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%