1-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid

• ChemBase ID: 117112
• Molecular Formular: C9H10N6O2
• Molecular Mass: 234.2147
• Monoisotopic Mass: 234.08652359
• SMILES: c12nnn(c1ncnc2N1CC(C1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CN(C1)c1ncnc2c1nnn2C
• InChI: InChI=1S/C9H10N6O2/c1-14-7-6(12-13-14)8(11-4-10-7)15-2-5(3-15)9(16)17/h4-5H,2-3H2,1H3,(H,16,17)
• InChIKey: FNFXQUNHEUHSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-{3-methyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid
• Synonyms: 1-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21092018
• PubChem SID: 162102065
• PubChem CID: 56724850

CALCULATED PROPERTIES

• Acid pKa: 3.5307927
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7771292
• LogD (pH = 7.4): -3.249501
• Log P: -0.79966205
• Molar Refractivity: 69.505 cm^3
• Polarizability: 21.517532 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.28841

Product Information

• Purity: 95%