2-(2-aminopyrimidin-4-yl)-4-bromophenol

• ChemBase ID: 77074
• Molecular Formular: C10H8BrN3O
• Molecular Mass: 266.09402
• Monoisotopic Mass: 264.98507389
• SMILES: n1c(nccc1c1cc(ccc1O)Br)N
• Canonical SMILES: Brc1ccc(c(c1)c1ccnc(n1)N)O
• InChI: InChI=1S/C10H8BrN3O/c11-6-1-2-9(15)7(5-6)8-3-4-13-10(12)14-8/h1-5,15H,(H2,12,13,14)
• InChIKey: ZIXNNXPMCCNPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-4-yl)-4-bromophenol
• IUPAC Traditional name: 2-(2-aminopyrimidin-4-yl)-4-bromophenol
• Synonyms: 2-(2-Aminopyrimidin-4-yl)-4-bromophenol

Database IDs

• PubChem SID: 162103875
• PubChem CID: 44118669

CALCULATED PROPERTIES

• Acid pKa: 8.242268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3909073
• LogD (pH = 7.4): 2.3398507
• Log P: 2.3978586
• Molar Refractivity: 61.7366 cm^3
• Polarizability: 23.983603 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant