2-(2-aminoethyl)pyrimidin-4-ol

• ChemBase ID: 803840
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C(Cc1nc(ccn1)O)N
• Canonical SMILES: NCCc1nccc(n1)O
• InChI: InChI=1S/C6H9N3O/c7-3-1-5-8-4-2-6(10)9-5/h2,4H,1,3,7H2,(H,8,9,10)
• InChIKey: AEIZOZZULKSQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-aminoethyl)pyrimidin-4-ol
• Synonyms: 2-(4-HYDROXYPYRIMIDIN-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 12.536146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9449935
• LogD (pH = 7.4): -1.7755951
• Log P: 0.1829345
• Molar Refractivity: 37.7002 cm^3
• Polarizability: 14.29171 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%