2-(pyrimidin-4-yl)ethan-1-amine

• ChemBase ID: 803736
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: C(Cc1ccncn1)N
• Canonical SMILES: NCCc1ccncn1
• InChI: InChI=1S/C6H9N3/c7-3-1-6-2-4-8-5-9-6/h2,4-5H,1,3,7H2
• InChIKey: SQMGXCMBLRNMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(pyrimidin-4-yl)ethanamine
• Synonyms: 2-(PYRIMIDIN-4-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4993477
• LogD (pH = 7.4): -2.6049469
• Log P: -0.5060115
• Molar Refractivity: 35.3729 cm^3
• Polarizability: 13.666804 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%