6-butylpyrimidin-4-ol

• ChemBase ID: 114309
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1c(cc(nc1)CCCC)O
• Canonical SMILES: CCCCc1cc(O)ncn1
• InChI: InChI=1S/C8H12N2O/c1-2-3-4-7-5-8(11)10-6-9-7/h5-6H,2-4H2,1H3,(H,9,10,11)
• InChIKey: MQYCUOZXEJXUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652721
• PubChem SID: 162100554
• PubChem CID: 33676363

CALCULATED PROPERTIES

• Acid pKa: 12.453115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0616581
• LogD (pH = 7.4): 2.061667
• Log P: 2.061671
• Molar Refractivity: 43.4371 cm^3
• Polarizability: 16.43383 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.282

Product Information

• Purity: 95+%