7-benzyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 64660
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C1N(Cc2c(C1)c(=O)[nH]cn2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
• InChIKey: NBOPLUXBZUJFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-benzyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one; 7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 62458-96-2
• MDL Number: MFCD09030048
• PubChem SID: 162030399
• PubChem CID: 12307847

CALCULATED PROPERTIES

• Acid pKa: 11.665327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8342803
• LogD (pH = 7.4): 0.7039814
• Log P: 0.95261735
• Molar Refractivity: 71.1869 cm^3
• Polarizability: 26.821016 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+%