2-(2-aminoethyl)-5-chloro-6-methylpyrimidin-4-ol

• ChemBase ID: 803864
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(c(nc(nc1C)CCN)O)Cl
• Canonical SMILES: NCCc1nc(C)c(c(n1)O)Cl
• InChI: InChI=1S/C7H10ClN3O/c1-4-6(8)7(12)11-5(10-4)2-3-9/h2-3,9H2,1H3,(H,10,11,12)
• InChIKey: AFLCIUCLMMRPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5-chloro-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-(2-aminoethyl)-5-chloro-6-methylpyrimidin-4-ol
• Synonyms: 2-(2-AMINOETHYL)-5-CHLORO-6-METHYLPYRIMIDIN-4-OL

CALCULATED PROPERTIES

• Acid pKa: 10.987119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1777859
• LogD (pH = 7.4): -0.99928814
• Log P: 0.76919687
• Molar Refractivity: 47.0965 cm^3
• Polarizability: 18.015045 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%