6-benzyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 64968
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c12c(nc[nH]c1=O)CN(C2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]cnc2c1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H13N3O/c17-13-11-7-16(8-12(11)14-9-15-13)6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,14,15,17)
• InChIKey: LSTKDSGWHLTBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-benzyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-Benzyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one; 6-Benzyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one

Database IDs

• CAS Number: 1092352-66-3
• MDL Number: MFCD11518995
• PubChem SID: 162030707
• PubChem CID: 46739836

CALCULATED PROPERTIES

• Acid pKa: 11.632469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61333543
• LogD (pH = 7.4): 0.57506263
• Log P: 0.6639561
• Molar Refractivity: 66.4319 cm^3
• Polarizability: 24.978388 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%