6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 42550
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(nc(cc(n1)C)O)c1ncccc1
• Canonical SMILES: Cc1cc(O)nc(n1)c1ccccn1
• InChI: InChI=1S/C10H9N3O/c1-7-6-9(14)13-10(12-7)8-4-2-3-5-11-8/h2-6H,1H3,(H,12,13,14)
• InChIKey: DQUCWFVHSABFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 6-Methyl-2-(2-pyridinyl)-4-pyrimidinol; 6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol; 4-Hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidine; 6-methyl-2-pyridin-2-yl-pyrimidin-4-ol

Database IDs

• CAS Number: 55417-80-6
• MDL Number: MFCD00114146
• PubChem SID: 162047313
• PubChem CID: 2725927

CALCULATED PROPERTIES

• Acid pKa: 12.405043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0990183
• LogD (pH = 7.4): 2.099056
• Log P: 2.0990608
• Molar Refractivity: 62.4904 cm^3
• Polarizability: 20.294682 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114 - 116°C; 114-116°C
• Hydrophobicity(logP): 0.149

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%