2-amino-6-phenylpyrimidin-4-ol

• ChemBase ID: 68063
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(nc(cc(n1)c1ccccc1)O)N
• Canonical SMILES: Oc1nc(N)nc(c1)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-10-12-8(6-9(14)13-10)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
• InChIKey: KXYGHDWFGFZJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-phenylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-phenylpyrimidin-4-ol
• Synonyms: 2-Amino-6-phenylpyrimidin-4-ol; 2-amino-6-phenyl-pyrimidin-4-ol

Database IDs

• CAS Number: 56741-94-7
• MDL Number: MFCD00466412; MFCD00296928
• PubChem SID: 162033795
• PubChem CID: 95891

CALCULATED PROPERTIES

• Acid pKa: 12.236131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2234156
• LogD (pH = 7.4): 2.2235553
• Log P: 2.2235634
• Molar Refractivity: 54.4273 cm^3
• Polarizability: 21.241829 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%