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

• ChemBase ID: 815530
• Molecular Formular: C9H12ClN5
• Molecular Mass: 225.67808
• Monoisotopic Mass: 225.07812309
• SMILES: Cl.C(Cc1cnc(nc1)n1nccc1)N
• Canonical SMILES: NCCc1cnc(nc1)n1cccn1.Cl
• InChI: InChI=1S/C9H11N5.ClH/c10-3-2-8-6-11-9(12-7-8)14-5-1-4-13-14;/h1,4-7H,2-3,10H2;1H
• InChIKey: GSVDJSCALAENBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-62-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7750502
• LogD (pH = 7.4): -1.9900931
• Log P: 0.22876963
• Molar Refractivity: 54.2584 cm^3
• Polarizability: 20.089373 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%