2H-pyrazolo[3,4-b]pyrazin-3-amine

• ChemBase ID: 66892
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: c12c(nccn1)c(n[nH]2)N
• Canonical SMILES: Nc1n[nH]c2c1nccn2
• InChI: InChI=1S/C5H5N5/c6-4-3-5(10-9-4)8-2-1-7-3/h1-2H,(H3,6,8,9,10)
• InChIKey: FPPZCGSFUJKIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-pyrazolo[3,4-b]pyrazin-3-amine; 1H-pyrazolo[3,4-b]pyrazin-3-amine
• IUPAC Traditional name: 2H-pyrazolo[3,4-b]pyrazin-3-amine; 1H-pyrazolo[3,4-b]pyrazin-3-amine
• Synonyms: 1H-Pyrazolo[3,4-b]pyrazin-3-amine

Database IDs

• CAS Number: 81411-64-5
• MDL Number: MFCD09909663
• PubChem SID: 162032628
• PubChem CID: 294464

CALCULATED PROPERTIES

• Acid pKa: 12.868272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8113746
• LogD (pH = 7.4): -0.81136954
• Log P: -0.81136805
• Molar Refractivity: 36.6643 cm^3
• Polarizability: 13.361269 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%