5-ethoxypyrimidin-2-amine

• ChemBase ID: 53180
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1c(cnc(n1)N)OCC
• Canonical SMILES: CCOc1cnc(nc1)N
• InChI: InChI=1S/C6H9N3O/c1-2-10-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3,(H2,7,8,9)
• InChIKey: NGWGYIGTWBAKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxypyrimidin-2-amine
• IUPAC Traditional name: 5-ethoxypyrimidin-2-amine
• Synonyms: 5-Ethoxypyrimidin-2-amine

Database IDs

• CAS Number: 39268-74-1
• MDL Number: MFCD00223638
• PubChem SID: 162057943
• PubChem CID: 45080359

CALCULATED PROPERTIES

• Acid pKa: 17.633083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09767763
• LogD (pH = 7.4): 0.09871892
• Log P: 0.09873221
• Molar Refractivity: 38.5805 cm^3
• Polarizability: 14.06359 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: 92%