3-amino-1H-pyrazolo[3,4-b]pyridin-7-ium-7-olate

• ChemBase ID: 50848
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c12[nH]nc(c2ccc[n+]1[O-])N
• Canonical SMILES: [O-][n+]1cccc2c1[nH]nc2N
• InChI: InChI=1S/C6H6N4O/c7-5-4-2-1-3-10(11)6(4)9-8-5/h1-3H,(H3,7,8,9)
• InChIKey: NCTUCEOOZLQSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-pyrazolo[3,4-b]pyridin-7-ium-7-olate
• IUPAC Traditional name: 3-amino-1H-pyrazolo[3,4-b]pyridin-7-ium-7-olate
• Synonyms: 3-Amino-1H-pyrazolo[3,4-b]pyridin-7-ium-7-olate

Database IDs

• MDL Number: MFCD14581684
• PubChem SID: 162055611
• PubChem CID: 45588472

CALCULATED PROPERTIES

• Acid pKa: 13.269886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6204177
• LogD (pH = 7.4): -0.61981285
• Log P: -0.61980456
• Molar Refractivity: 41.606 cm^3
• Polarizability: 14.710633 Å^3
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%