(2-phenylpyrimidin-5-yl)methanol

• ChemBase ID: 76054
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(ncc(c1)CO)c1ccccc1
• Canonical SMILES: OCc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c14-8-9-6-12-11(13-7-9)10-4-2-1-3-5-10/h1-7,14H,8H2
• InChIKey: DJEBODXMCJKLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylpyrimidin-5-yl)methanol
• IUPAC Traditional name: (2-phenylpyrimidin-5-yl)methanol
• Synonyms: (2-phenylpyrimidin-5-yl)methanol; (2-Phenylpyrimidin-5-yl)methanol; 5-(Hydroxymethyl)-2-phenylpyrimidine 97%

Database IDs

• CAS Number: 886531-62-0
• MDL Number: MFCD09817550
• PubChem SID: 162040972
• PubChem CID: 21298145

CALCULATED PROPERTIES

• Acid pKa: 14.406656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6372007
• LogD (pH = 7.4): 1.6372303
• Log P: 1.6372308
• Molar Refractivity: 64.9493 cm^3
• Polarizability: 21.2791 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%