4-chloro-6-ethoxypyrimidin-2-amine

• ChemBase ID: 67243
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(nc(cc(n1)OCC)Cl)N
• Canonical SMILES: CCOc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C6H8ClN3O/c1-2-11-5-3-4(7)9-6(8)10-5/h3H,2H2,1H3,(H2,8,9,10)
• InChIKey: HXJZQGOWSYPWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethoxypyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-ethoxypyrimidin-2-amine
• Synonyms: 4-Chloro-6-ethoxy-2-pyrimidinamine

Database IDs

• CAS Number: 89784-02-1
• MDL Number: MFCD00457060
• PubChem SID: 162032979
• PubChem CID: 3805438

CALCULATED PROPERTIES

• Acid pKa: 15.743512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.516393
• LogD (pH = 7.4): 1.5173987
• Log P: 1.5174116
• Molar Refractivity: 44.7601 cm^3
• Polarizability: 16.066818 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%