2-(4,6-dimethoxypyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815517
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: Cl.C(Cc1nc(cc(n1)OC)OC)N
• Canonical SMILES: NCCc1nc(OC)cc(n1)OC.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-12-7-5-8(13-2)11-6(10-7)3-4-9;/h5H,3-4,9H2,1-2H3;1H
• InChIKey: OBXHWKPRVZECMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethoxypyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4,6-dimethoxypyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 2-(4,6-dimethoxypyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196145-32-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4294727
• LogD (pH = 7.4): -1.2515482
• Log P: 0.69659185
• Molar Refractivity: 48.9592 cm^3
• Polarizability: 18.7387 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%