6-propylpyrimidin-4-ol

• ChemBase ID: 114308
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1c(cc(nc1)CCC)O
• Canonical SMILES: CCCc1cc(O)ncn1
• InChI: InChI=1S/C7H10N2O/c1-2-3-6-4-7(10)9-5-8-6/h4-5H,2-3H2,1H3,(H,8,9,10)
• InChIKey: QQFOXWFPCYCCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propylpyrimidin-4-ol
• IUPAC Traditional name: 6-propylpyrimidin-4-ol
• Synonyms: 6-propylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD12032876
• PubChem SID: 162099376
• PubChem CID: 21444397

CALCULATED PROPERTIES

• Acid pKa: 12.453584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6170895
• LogD (pH = 7.4): 1.6170985
• Log P: 1.6171024
• Molar Refractivity: 38.8361 cm^3
• Polarizability: 14.596348 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.84

Product Information

• Purity: 95+%