2-(5-propylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815529
• Molecular Formular: C9H16ClN3
• Molecular Mass: 201.69644
• Monoisotopic Mass: 201.10327521
• SMILES: Cl.C(Cc1ncc(cn1)CCC)N
• Canonical SMILES: CCCc1cnc(nc1)CCN.Cl
• InChI: InChI=1S/C9H15N3.ClH/c1-2-3-8-6-11-9(4-5-10)12-7-8;/h6-7H,2-5,10H2,1H3;1H
• InChIKey: RZFGZBGDFJURKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-propylpyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-propylpyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 2-(5-propylpyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196146-73-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9606247
• LogD (pH = 7.4): -0.8316987
• Log P: 1.1762953
• Molar Refractivity: 49.649 cm^3
• Polarizability: 19.11952 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%