1-(pyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 801999
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: C(C)(N)c1ncccn1
• Canonical SMILES: CC(c1ncccn1)N
• InChI: InChI=1S/C6H9N3/c1-5(7)6-8-3-2-4-9-6/h2-5H,7H2,1H3
• InChIKey: GVPDKCZQAZOFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(pyrimidin-2-yl)ethanamine
• Synonyms: 1-(PYRIMIDIN-2-YL)ETHANAMINE

Database IDs

• CAS Number: 944906-24-5

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2177048
• LogD (pH = 7.4): -0.49181852
• Log P: 0.1697254
• Molar Refractivity: 35.2003 cm^3
• Polarizability: 13.743342 Å^3
• Polar Surface Area: 51.8 Å^2

PROPERTIES

Product Information

• Purity: 98%