2-(4,6-dichloro-5-methylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815516
• Molecular Formular: C7H10Cl3N3
• Molecular Mass: 242.5334
• Monoisotopic Mass: 240.99403038
• SMILES: Cl.C(Cc1nc(c(c(n1)Cl)C)Cl)N
• Canonical SMILES: NCCc1nc(Cl)c(c(n1)Cl)C.Cl
• InChI: InChI=1S/C7H9Cl2N3.ClH/c1-4-6(8)11-5(2-3-10)12-7(4)9;/h2-3,10H2,1H3;1H
• InChIKey: KEEFSZNGHXTNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dichloro-5-methylpyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4,6-dichloro-5-methylpyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 2-(4,6-dichloro-5-methylpyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196155-46-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0815082
• LogD (pH = 7.4): 0.06796896
• Log P: 2.0509925
• Molar Refractivity: 52.1792 cm^3
• Polarizability: 19.378592 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%