5-(benzyloxy)pyrimidin-2-amine

• ChemBase ID: 802196
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(cnc(nc1)N)OCc1ccccc1
• Canonical SMILES: Nc1ncc(cn1)OCc1ccccc1
• InChI: InChI=1S/C11H11N3O/c12-11-13-6-10(7-14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
• InChIKey: BRIAQLVXVQRDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)pyrimidin-2-amine
• IUPAC Traditional name: 5-(benzyloxy)pyrimidin-2-amine
• Synonyms: 2-AMINO-5-(BENZYLOXY)PYRIMIDINE

Database IDs

• CAS Number: 42783-58-4

CALCULATED PROPERTIES

• Acid pKa: 17.605711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4653789
• LogD (pH = 7.4): 1.4663845
• Log P: 1.4663974
• Molar Refractivity: 58.4445 cm^3
• Polarizability: 21.786856 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%