2-[4-(pyridin-3-yl)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815526
• Molecular Formular: C11H13ClN4
• Molecular Mass: 236.70072
• Monoisotopic Mass: 236.08287412
• SMILES: Cl.C(Cc1nc(ccn1)c1cnccc1)N
• Canonical SMILES: NCCc1nccc(n1)c1cccnc1.Cl
• InChI: InChI=1S/C11H12N4.ClH/c12-5-3-11-14-7-4-10(15-11)9-2-1-6-13-8-9;/h1-2,4,6-8H,3,5,12H2;1H
• InChIKey: AMAZAFKIXKQLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-3-yl)pyrimidin-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(pyridin-3-yl)pyrimidin-2-yl]ethanamine hydrochloride
• Synonyms: 2-(4-(pyridin-3-yl)pyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196145-39-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5071554
• LogD (pH = 7.4): -1.3299494
• Log P: 0.64631027
• Molar Refractivity: 58.0131 cm^3
• Polarizability: 23.760263 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%