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

• ChemBase ID: 292686
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: Cl.O=C1N=CN=C2CN(Cc3ccccc3)CCC12
• Canonical SMILES: O=C1N=CN=C2C1CCN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H15N3O.ClH/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11;/h1-5,10,12H,6-9H2;1H
• InChIKey: QKUXRUIBCLGYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-4H,4aH,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one hydrochloride
• IUPAC Traditional name: 7-benzyl-4aH,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one hydrochloride
• Synonyms: 7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one hydrochloride

Database IDs

• CAS Number: 69981-00-6
• PubChem SID: 180678217
• PubChem CID: 73994935

CALCULATED PROPERTIES

• Acid pKa: 18.61996
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40476018
• LogD (pH = 7.4): 0.9002451
• Log P: 1.0232133
• Molar Refractivity: 69.3352 cm^3
• Polarizability: 26.652826 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%