2-(trimethylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815515
• Molecular Formular: C9H16ClN3
• Molecular Mass: 201.69644
• Monoisotopic Mass: 201.10327521
• SMILES: Cl.C(Cc1nc(c(c(n1)C)C)C)N
• Canonical SMILES: NCCc1nc(C)c(c(n1)C)C.Cl
• InChI: InChI=1S/C9H15N3.ClH/c1-6-7(2)11-9(4-5-10)12-8(6)3;/h4-5,10H2,1-3H3;1H
• InChIKey: UWSQYYPJBMGGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-23-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4025893
• LogD (pH = 7.4): -1.286566
• Log P: 0.73727256
• Molar Refractivity: 49.63 cm^3
• Polarizability: 18.962187 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%