1-(4,6-dichloropyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815499
• Molecular Formular: C6H8Cl3N3
• Molecular Mass: 228.50682
• Monoisotopic Mass: 226.97838031
• SMILES: Cl.C(C)(N)c1nc(cc(n1)Cl)Cl
• Canonical SMILES: CC(c1nc(Cl)cc(n1)Cl)N.Cl
• InChI: InChI=1S/C6H7Cl2N3.ClH/c1-3(9)6-10-4(7)2-5(8)11-6;/h2-3H,9H2,1H3;1H
• InChIKey: QIWQPLDBWLEWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-67-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46356118
• LogD (pH = 7.4): 1.2585566
• Log P: 1.8849012
• Molar Refractivity: 46.9325 cm^3
• Polarizability: 17.700117 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%