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

• ChemBase ID: 31243
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: c12c(n(nc1)C)ncnc2NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncnc2c1cnn2C
• InChI: InChI=1S/C8H9N5O2/c1-13-8-5(2-12-13)7(10-4-11-8)9-3-6(14)15/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11)
• InChIKey: ATVCUEAYAKIZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)acetic acid
• IUPAC Traditional name: ({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)acetic acid
• Synonyms: (1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD06784281
• PubChem SID: 160994550
• PubChem CID: 4893446

CALCULATED PROPERTIES

• Acid pKa: 3.4443486
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7760372
• LogD (pH = 7.4): -3.5321906
• Log P: -2.7487934
• Molar Refractivity: 64.4979 cm^3
• Polarizability: 19.38519 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false