2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815513
• Molecular Formular: C10H17ClN4
• Molecular Mass: 228.72178
• Monoisotopic Mass: 228.11417424
• SMILES: Cl.C(Cc1cnc(nc1)N1CCCC1)N
• Canonical SMILES: NCCc1cnc(nc1)N1CCCC1.Cl
• InChI: InChI=1S/C10H16N4.ClH/c11-4-3-9-7-12-10(13-8-9)14-5-1-2-6-14;/h7-8H,1-6,11H2;1H
• InChIKey: OQRAXTNIUQLHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]ethanamine hydrochloride
• Synonyms: 2-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196145-90-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3481889
• LogD (pH = 7.4): -1.5773084
• Log P: 0.65679246
• Molar Refractivity: 57.8663 cm^3
• Polarizability: 21.444576 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%