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

• ChemBase ID: 815508
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: Cl.C(Cc1cnc(nc1)OC)N
• Canonical SMILES: NCCc1cnc(nc1)OC.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c1-11-7-9-4-6(2-3-8)5-10-7;/h4-5H,2-3,8H2,1H3;1H
• InChIKey: MBUZQUBGTIWVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-82-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0163174
• LogD (pH = 7.4): -2.206048
• Log P: -0.014720147
• Molar Refractivity: 42.3599 cm^3
• Polarizability: 16.202492 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%