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

• ChemBase ID: 117114
• Molecular Formular: C8H10N6O2
• Molecular Mass: 222.204
• Monoisotopic Mass: 222.08652359
• SMILES: c12nnn(c1ncnc2N(CC(=O)O)C)C
• Canonical SMILES: OC(=O)CN(c1ncnc2c1nnn2C)C
• InChI: InChI=1S/C8H10N6O2/c1-13(3-5(15)16)7-6-8(10-4-9-7)14(2)12-11-6/h4H,3H2,1-2H3,(H,15,16)
• InChIKey: BKRYCFFEKPTADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21092020
• PubChem SID: 162102153
• PubChem CID: 56724852

CALCULATED PROPERTIES

• Acid pKa: 3.3860412
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.904513
• LogD (pH = 7.4): -3.3074687
• Log P: -0.9054519
• Molar Refractivity: 66.7177 cm^3
• Polarizability: 20.402023 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.88141

Product Information

• Purity: 95%