5-methoxy-2-(pyridin-4-yl)pyrimidin-4-ol

• ChemBase ID: 44632
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(ncc(c1O)OC)c1ccncc1
• Canonical SMILES: COc1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C10H9N3O2/c1-15-8-6-12-9(13-10(8)14)7-2-4-11-5-3-7/h2-6H,1H3,(H,12,13,14)
• InChIKey: WHYWGACXHSJWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(pyridin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-methoxy-2-(pyridin-4-yl)pyrimidin-4-ol
• Synonyms: 5-Methoxy-2-(4-pyridinyl)-4-pyrimidinol

Database IDs

• MDL Number: MFCD11841025
• PubChem SID: 162049395
• PubChem CID: 14874429

CALCULATED PROPERTIES

• Acid pKa: 12.519284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3122653
• LogD (pH = 7.4): 1.315096
• Log P: 1.3151356
• Molar Refractivity: 64.7341 cm^3
• Polarizability: 21.052046 Å^3
• Polar Surface Area: 68.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 (dec) °C; 248°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%