1-(2-aminoethyl)-5-[(4-nitrophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115480
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: c12c(ncn(c1=O)Cc1ccc([N+](=O)[O-])cc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N6O3/c15-5-6-19-13-12(7-17-19)14(21)18(9-16-13)8-10-1-3-11(4-2-10)20(22)23/h1-4,7,9H,5-6,8,15H2
• InChIKey: KRLNUBKCBPTWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-5-[(4-nitrophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-aminoethyl)-5-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-aminoethyl)-5-(4-nitrobenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986568
• PubChem SID: 162100324
• PubChem CID: 33677474

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.666898
• LogD (pH = 7.4): -1.8385569
• Log P: 0.3330424
• Molar Refractivity: 95.8399 cm^3
• Polarizability: 30.315147 Å^3
• Polar Surface Area: 122.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.08447

Product Information

• Purity: 95+%