2-[4-(propan-2-yloxy)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815522
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: Cl.C(Cc1nc(ccn1)OC(C)C)N
• Canonical SMILES: NCCc1nccc(n1)OC(C)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-7(2)13-9-4-6-11-8(12-9)3-5-10;/h4,6-7H,3,5,10H2,1-2H3;1H
• InChIKey: PQORHKWMIROMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-37-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1026185
• LogD (pH = 7.4): -0.9374449
• Log P: 1.0265795
• Molar Refractivity: 51.3499 cm^3
• Polarizability: 19.873672 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%