2-(2-aminopyrimidin-4-yl)phenol

• ChemBase ID: 77071
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1c(nccc1c1ccccc1O)N
• Canonical SMILES: Nc1nccc(n1)c1ccccc1O
• InChI: InChI=1S/C10H9N3O/c11-10-12-6-5-8(13-10)7-3-1-2-4-9(7)14/h1-6,14H,(H2,11,12,13)
• InChIKey: PAHHIHLLTIABLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-4-yl)phenol
• IUPAC Traditional name: 2-(2-aminopyrimidin-4-yl)phenol
• Synonyms: 4-(2-Hydroxyphenyl)pyrimidin-2-amine; 2-(2-Aminopyrimidin-4-yl)phenol

Database IDs

• PubChem SID: 162103881
• PubChem CID: 44118666

CALCULATED PROPERTIES

• Acid pKa: 9.149553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6219652
• LogD (pH = 7.4): 1.6214043
• Log P: 1.6291059
• Molar Refractivity: 54.1138 cm^3
• Polarizability: 21.242908 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant