2-[4-(4-chlorophenyl)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815535
• Molecular Formular: C12H13Cl2N3
• Molecular Mass: 270.15772
• Monoisotopic Mass: 269.04865279
• SMILES: Cl.C(Cc1nc(ccn1)c1ccc(cc1)Cl)N
• Canonical SMILES: NCCc1nccc(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H12ClN3.ClH/c13-10-3-1-9(2-4-10)11-6-8-15-12(16-11)5-7-14;/h1-4,6,8H,5,7,14H2;1H
• InChIKey: QYIKYRPXAKEJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)pyrimidin-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)pyrimidin-2-yl]ethanamine hydrochloride
• Synonyms: 2-(4-(4-chlorophenyl)pyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196147-61-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68733567
• LogD (pH = 7.4): 0.46633014
• Log P: 2.4442656
• Molar Refractivity: 64.9748 cm^3
• Polarizability: 26.495562 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%