(8E)-6-benzyl-8-(hydroxyimino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-ol

• ChemBase ID: 256001
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: C\1(=N\O)/c2c(CN(C1)Cc1ccccc1)cnc(n2)O
• Canonical SMILES: O/N=C/1\CN(Cc2ccccc2)Cc2c1nc(O)nc2
• InChI: InChI=1S/C14H14N4O2/c19-14-15-6-11-8-18(7-10-4-2-1-3-5-10)9-12(17-20)13(11)16-14/h1-6,20H,7-9H2,(H,15,16,19)/b17-12+
• InChIKey: FUNRQFUITPGWLL-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-6-benzyl-8-(hydroxyimino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-ol
• IUPAC Traditional name: (8E)-6-benzyl-8-(hydroxyimino)-5H,7H-pyrido[4,3-d]pyrimidin-2-ol
• Synonyms: (8E)-6-benzyl-2-hydroxy-6,7-dihydropyrido[4,3-d]pyrimidin-8(5H)-one oxime

Database IDs

• MDL Number: MFCD10686707
• PubChem SID: 164311911
• PubChem CID: 42956148

CALCULATED PROPERTIES

• Acid pKa: 5.9482327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6693301
• LogD (pH = 7.4): 0.9696798
• Log P: 1.0922596
• Molar Refractivity: 75.0979 cm^3
• Polarizability: 28.322191 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%