5-(3-aminophenyl)pyrimidin-4-ol

• ChemBase ID: 241034
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(c(ncnc1)O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cncnc1O
• InChI: InChI=1S/C10H9N3O/c11-8-3-1-2-7(4-8)9-5-12-6-13-10(9)14/h1-6H,11H2,(H,12,13,14)
• InChIKey: RAHKOQGZYBHWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-aminophenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(3-aminophenyl)pyrimidin-4-ol
• Synonyms: 5-(3-aminophenyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD11877516
• PubChem SID: 164296944
• PubChem CID: 71756691

CALCULATED PROPERTIES

• Acid pKa: 12.280748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1527326
• LogD (pH = 7.4): 1.1588429
• Log P: 1.1589271
• Molar Refractivity: 54.8533 cm^3
• Polarizability: 21.246542 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%