6-ethylpyrimidin-4-ol

• ChemBase ID: 114307
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1c(cc(nc1)CC)O
• Canonical SMILES: CCc1cc(O)ncn1
• InChI: InChI=1S/C6H8N2O/c1-2-5-3-6(9)8-4-7-5/h3-4H,2H2,1H3,(H,7,8,9)
• InChIKey: SWJOGZCZSPXIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylpyrimidin-4-ol
• IUPAC Traditional name: 6-ethylpyrimidin-4-ol
• Synonyms: 6-ethylpyrimidin-4-ol; 6-ethyl-4-pyrimidinol

Database IDs

• CAS Number: 124703-78-2
• MDL Number: MFCD09909797; MFCD05864423
• PubChem SID: 162100656
• PubChem CID: 11137162

CALCULATED PROPERTIES

• Acid pKa: 12.458758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.17252
• LogD (pH = 7.4): 1.1725298
• Log P: 1.1725336
• Molar Refractivity: 34.2351 cm^3
• Polarizability: 12.761262 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Partition Coefficient: 0.398
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%; 95+%; 98%