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

• ChemBase ID: 115474
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: c12c(ncn(c1=O)Cc1cc([N+](=O)[O-])ccc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N6O3/c15-4-5-19-13-12(7-17-19)14(21)18(9-16-13)8-10-2-1-3-11(6-10)20(22)23/h1-3,6-7,9H,4-5,8,15H2
• InChIKey: OYRJCMKSBKFSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986562
• PubChem SID: 162100492
• PubChem CID: 33677446

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: 30.315199 Å^3
• Polar Surface Area: 122.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.04747

Product Information

• Purity: 95+%