1-(4,6-di-tert-butylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815498
• Molecular Formular: C14H26ClN3
• Molecular Mass: 271.82934
• Monoisotopic Mass: 271.18152553
• SMILES: Cl.C(C)(N)c1nc(cc(n1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1nc(cc(n1)C(C)(C)C)C(C)(C)C)N.Cl
• InChI: InChI=1S/C14H25N3.ClH/c1-9(15)12-16-10(13(2,3)4)8-11(17-12)14(5,6)7;/h8-9H,15H2,1-7H3;1H
• InChIKey: UNLFJUGGROUQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-di-tert-butylpyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4,6-di-tert-butylpyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 1-(4,6-di-tert-butylpyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196155-13-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7257366
• LogD (pH = 7.4): 3.4523091
• Log P: 4.1222725
• Molar Refractivity: 71.7881 cm^3
• Polarizability: 28.337082 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%