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

• ChemBase ID: 10482
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C(Cc1ncncc1)(O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(Cc1ccncn1)O
• InChI: InChI=1S/C13H14N2O2/c1-17-12-4-2-10(3-5-12)13(16)8-11-6-7-14-9-15-11/h2-7,9,13,16H,8H2,1H3
• InChIKey: NCDZMQADLRAVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185848-10-6
• MDL Number: MFCD03426057
• PubChem SID: 160973789
• PubChem CID: 565139

CALCULATED PROPERTIES

• Acid pKa: 14.196062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2273139
• LogD (pH = 7.4): 1.2274376
• Log P: 1.2274393
• Molar Refractivity: 64.4614 cm^3
• Polarizability: 24.86737 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

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