6-ethyl-5-fluoropyrimidin-4-ol

• ChemBase ID: 21468
• Molecular Formular: C6H7FN2O
• Molecular Mass: 142.1309832
• Monoisotopic Mass: 142.05424107
• SMILES: c1nc(c(c(n1)O)F)CC
• Canonical SMILES: CCc1ncnc(c1F)O
• InChI: InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: ZEMRCKIJEFNNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5-fluoropyrimidin-4-ol
• IUPAC Traditional name: 6-ethyl-5-fluoropyrimidin-4-ol
• Synonyms: 6-Ethyl-5-fluoropyrimidin-4-ol; 4-Ethyl-5-fluoro-6-hydroxypyrimidine

Database IDs

• CAS Number: 137234-87-8
• MDL Number: MFCD08063343
• PubChem SID: 160984775
• PubChem CID: 10909669

CALCULATED PROPERTIES

• Acid pKa: 11.160714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3152329
• LogD (pH = 7.4): 1.3151615
• Log P: 1.3152356
• Molar Refractivity: 34.4515 cm^3
• Polarizability: 12.536312 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%