2-({3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}(methyl)amino)acetic acid

• ChemBase ID: 117115
• Molecular Formular: C9H12N6O2
• Molecular Mass: 236.23058
• Monoisotopic Mass: 236.10217365
• SMILES: c12nnn(c1ncnc2N(CC(=O)O)C)CC
• Canonical SMILES: CCn1nnc2c1ncnc2N(CC(=O)O)C
• InChI: InChI=1S/C9H12N6O2/c1-3-15-9-7(12-13-15)8(10-5-11-9)14(2)4-6(16)17/h5H,3-4H2,1-2H3,(H,16,17)
• InChIKey: GKDSXTKPSZRADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}(methyl)amino)acetic acid
• IUPAC Traditional name: ({3-ethyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}(methyl)amino)acetic acid
• Synonyms: N-(3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21092021
• PubChem SID: 162102395
• PubChem CID: 56724853

CALCULATED PROPERTIES

• Acid pKa: 3.466307
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4474902
• LogD (pH = 7.4): -2.9140036
• Log P: -0.4653027
• Molar Refractivity: 71.4663 cm^3
• Polarizability: 22.22109 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.54041

Product Information

• Purity: 95%