4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-ol

• ChemBase ID: 301938
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: c1c2c(nc(nc2[nH]n1)O)N
• Canonical SMILES: Oc1nc(N)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H5N5O/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
• InChIKey: KTQYLKORCCNJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-ol
• IUPAC Traditional name: 4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-ol
• Synonyms: 4-Amino-1H-pyrazolo[3,4-d]pyrimidin-6-ol; 4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidin-6-one; 4-Amino-6-hydroxy-1H-pyrazolo[3,4-d]pyrimidine; 4-氨基-6-羟基吡唑[3

Database IDs

• CAS Number: 5472-41-3
• EC Number: 226-811-1
• MDL Number: MFCD00005689
• Beilstein Number: 152192

CALCULATED PROPERTIES

• Acid pKa: 8.835667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.11919974
• LogD (pH = 7.4): -0.1342424
• Log P: -0.11898834
• Molar Refractivity: 39.6308 cm^3
• Polarizability: 14.011735 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 90+%