6-ethyl-2-methylpyrimidin-4-ol

• ChemBase ID: 66519
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(nc(cc(n1)O)CC)C
• Canonical SMILES: CCc1cc(O)nc(n1)C
• InChI: InChI=1S/C7H10N2O/c1-3-6-4-7(10)9-5(2)8-6/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: VDXKPQUYEALWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-ethyl-2-methylpyrimidin-4-ol
• Synonyms: 4-Ethyl-6-hydroxy-2-methylpyrimidine

Database IDs

• CAS Number: 52421-75-7
• MDL Number: MFCD03265397
• PubChem SID: 162032257
• PubChem CID: 13153402

CALCULATED PROPERTIES

• Acid pKa: 12.732211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7512811
• LogD (pH = 7.4): 1.7513423
• Log P: 1.751345
• Molar Refractivity: 38.8595 cm^3
• Polarizability: 14.521767 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%