2-(2-aminopyrimidin-4-yl)-4-chlorophenol

• ChemBase ID: 77073
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1c(nccc1c1cc(ccc1O)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)c1ccnc(n1)N)O
• InChI: InChI=1S/C10H8ClN3O/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: DWDQNNFLFWSVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103884
• PubChem CID: 44118668

CALCULATED PROPERTIES

• Acid pKa: 8.135739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2262063
• LogD (pH = 7.4): 2.1603522
• Log P: 2.2331505
• Molar Refractivity: 58.9186 cm^3
• Polarizability: 23.092009 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant