2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid

• ChemBase ID: 31772
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: c12c(ncn(c1=O)CC(=O)O)n(nc2)C
• Canonical SMILES: Cn1ncc2c1ncn(c2=O)CC(=O)O
• InChI: InChI=1S/C8H8N4O3/c1-11-7-5(2-10-11)8(15)12(4-9-7)3-6(13)14/h2,4H,3H2,1H3,(H,13,14)
• InChIKey: XBLFBTFLTYLABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• Synonyms: (1-Methyl-4-oxo-1,4-dihydro-pyrazolo[3,4-d]-pyrimidin-5-yl)-acetic acid; (1-methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD08444506
• PubChem SID: 160995079
• PubChem CID: 16227403

CALCULATED PROPERTIES

• Acid pKa: 2.890439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.617804
• LogD (pH = 7.4): -4.542693
• Log P: -1.0564477
• Molar Refractivity: 62.0374 cm^3
• Polarizability: 17.98603 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%