2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 249434
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c12n(c(c(c(n1)C)CC(=O)O)C)ncn2
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C9H10N4O2/c1-5-7(3-8(14)15)6(2)13-9(12-5)10-4-11-13/h4H,3H2,1-2H3,(H,14,15)
• InChIKey: OXMKLBYGIXUDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 851116-20-6
• MDL Number: MFCD06655805
• PubChem SID: 164305344
• PubChem CID: 4962380

CALCULATED PROPERTIES

• Acid pKa: 3.6033652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.711091
• LogD (pH = 7.4): -3.160706
• Log P: 0.18123238
• Molar Refractivity: 64.6537 cm^3
• Polarizability: 19.33794 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.071

Product Information

• Purity: 95%; 95+%