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

• ChemBase ID: 815507
• Molecular Formular: C9H16ClN3
• Molecular Mass: 201.69644
• Monoisotopic Mass: 201.10327521
• SMILES: Cl.C(Cc1cnc(nc1)C(C)C)N
• Canonical SMILES: NCCc1cnc(nc1)C(C)C.Cl
• InChI: InChI=1S/C9H15N3.ClH/c1-7(2)9-11-5-8(3-4-10)6-12-9;/h5-7H,3-4,10H2,1-2H3;1H
• InChIKey: QENJUGMHLFAWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-21-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0180914
• LogD (pH = 7.4): -1.0567877
• Log P: 1.146778
• Molar Refractivity: 49.7765 cm^3
• Polarizability: 19.118908 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%