1-phenyl-2-(pyrimidin-4-yl)ethan-1-ol

• ChemBase ID: 10472
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1cccc(c1)C(Cc1ccncn1)O
• Canonical SMILES: OC(c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C12H12N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9,12,15H,8H2
• InChIKey: JRVGCMBZIWTFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrimidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-(pyrimidin-4-yl)ethanol
• Synonyms: 1-Phenyl-2-(pyrimidin-4-yl)ethanol; 1-Phenyl-2-pyrimidin-4-yl ethanol

Database IDs

• CAS Number: 36914-71-3
• MDL Number: MFCD03426053
• PubChem SID: 160973779
• PubChem CID: 2737632

CALCULATED PROPERTIES

• Acid pKa: 14.190241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3849851
• LogD (pH = 7.4): 1.3851088
• Log P: 1.3851105
• Molar Refractivity: 57.9982 cm^3
• Polarizability: 22.351334 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false