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

• ChemBase ID: 117113
• Molecular Formular: C10H12N6O2
• Molecular Mass: 248.24128
• Monoisotopic Mass: 248.10217365
• SMILES: c12nnn(c1ncnc2N1CC(C1)C(=O)O)CC
• Canonical SMILES: CCn1nnc2c1ncnc2N1CC(C1)C(=O)O
• InChI: InChI=1S/C10H12N6O2/c1-2-16-9-7(13-14-16)8(11-5-12-9)15-3-6(4-15)10(17)18/h5-6H,2-4H2,1H3,(H,17,18)
• InChIKey: KLAQGJPRCJVYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21092019
• PubChem SID: 162102394
• PubChem CID: 56724851

CALCULATED PROPERTIES

• Acid pKa: 3.459363
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5036653
• LogD (pH = 7.4): -2.9243648
• Log P: -0.49569085
• Molar Refractivity: 74.2536 cm^3
• Polarizability: 23.337046 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.94741

Product Information

• Purity: 95%