6-chloro-2-ethoxypyrimidin-4-amine

• ChemBase ID: 69169
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(nc(cc(n1)Cl)N)OCC
• Canonical SMILES: CCOc1nc(N)cc(n1)Cl
• InChI: InChI=1S/C6H8ClN3O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3,(H2,8,9,10)
• InChIKey: KGVIIVRIYYSARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3286-56-4
• MDL Number: MFCD18205868
• PubChem SID: 162034898
• PubChem CID: 56763840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5168138
• LogD (pH = 7.4): 1.5174041
• Log P: 1.5174116
• Molar Refractivity: 44.7601 cm^3
• Polarizability: 16.068571 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+%; 97%