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

• ChemBase ID: 249850
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: c12n(c(c(c(n2)C)CC(=O)O)C)nc(n1)N
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nc(n2)N
• InChI: InChI=1S/C9H11N5O2/c1-4-6(3-7(15)16)5(2)14-9(11-4)12-8(10)13-14/h3H2,1-2H3,(H2,10,13)(H,15,16)
• InChIKey: GQYINQKBXXAJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323645
• PubChem SID: 164305760
• PubChem CID: 4962741

CALCULATED PROPERTIES

• Acid pKa: 3.639313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.831869
• LogD (pH = 7.4): -3.299907
• Log P: 0.031092443
• Molar Refractivity: 69.3001 cm^3
• Polarizability: 20.50034 Å^3
• Polar Surface Area: 106.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%