1H-pyrazolo[4,3-d]pyrimidin-7-amine

• ChemBase ID: 293227
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: Nc1c2[nH]ncc2ncn1
• Canonical SMILES: Nc1ncnc2c1[nH]nc2
• InChI: InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)
• InChIKey: MPDXYVOXVJOKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[4,3-d]pyrimidin-7-amine
• IUPAC Traditional name: 1H-pyrazolo[4,3-d]pyrimidin-7-amine
• Synonyms: 1H-Pyrazolo[4,3-d]pyrimidin-7-amine

Database IDs

• CAS Number: 13877-56-0
• PubChem SID: 180678758
• PubChem CID: 96600

CALCULATED PROPERTIES

• Acid pKa: 9.925948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.475908
• LogD (pH = 7.4): -0.47708184
• Log P: -0.47582078
• Molar Refractivity: 37.3793 cm^3
• Polarizability: 14.007826 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%