6-benzylpyrimidin-4-ol

• ChemBase ID: 114320
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(cc(nc1)Cc1ccccc1)O
• Canonical SMILES: Oc1ncnc(c1)Cc1ccccc1
• InChI: InChI=1S/C11H10N2O/c14-11-7-10(12-8-13-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,12,13,14)
• InChIKey: JCPZGLWRQNPRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzylpyrimidin-4-ol
• IUPAC Traditional name: 6-benzylpyrimidin-4-ol
• Synonyms: 6-benzylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD16652724
• PubChem SID: 162099151
• PubChem CID: 3031522

CALCULATED PROPERTIES

• Acid pKa: 12.390063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3063343
• LogD (pH = 7.4): 2.3063333
• Log P: 2.3063376
• Molar Refractivity: 54.3301 cm^3
• Polarizability: 20.499275 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.673

Product Information

• Purity: 95+%