[4-(propan-2-yloxy)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815483
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: Cl.C(N)c1nc(ccn1)OC(C)C
• Canonical SMILES: NCc1nccc(n1)OC(C)C.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6(2)12-8-3-4-10-7(5-9)11-8;/h3-4,6H,5,9H2,1-2H3;1H
• InChIKey: HTYMBDRZTJQDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)pyrimidin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: (4-isopropoxypyrimidin-2-yl)methanamine hydrochloride
• Synonyms: (4-isopropoxypyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196146-31-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3168459
• LogD (pH = 7.4): 0.36708793
• Log P: 0.83579916
• Molar Refractivity: 46.6505 cm^3
• Polarizability: 18.10846 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%