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

• ChemBase ID: 815512
• Molecular Formular: C11H19ClN4
• Molecular Mass: 242.74836
• Monoisotopic Mass: 242.12982431
• SMILES: Cl.C(Cc1cnc(nc1)N1CCCCC1)N
• Canonical SMILES: NCCc1cnc(nc1)N1CCCCC1.Cl
• InChI: InChI=1S/C11H18N4.ClH/c12-5-4-10-8-13-11(14-9-10)15-6-2-1-3-7-15;/h8-9H,1-7,12H2;1H
• InChIKey: SMCRMBZXMAIRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-69-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9036201
• LogD (pH = 7.4): -1.13274
• Log P: 1.1013612
• Molar Refractivity: 62.4673 cm^3
• Polarizability: 23.286436 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%