ethyl 2-(2-aminoethyl)-4-hydroxypyrimidine-5-carboxylate hydrochloride

• ChemBase ID: 815540
• Molecular Formular: C9H14ClN3O3
• Molecular Mass: 247.67876
• Monoisotopic Mass: 247.072369
• SMILES: Cl.c1(c(nc(nc1)CCN)O)C(=O)OCC
• Canonical SMILES: NCCc1ncc(c(n1)O)C(=O)OCC.Cl
• InChI: InChI=1S/C9H13N3O3.ClH/c1-2-15-9(14)6-5-11-7(3-4-10)12-8(6)13;/h5H,2-4,10H2,1H3,(H,11,12,13);1H
• InChIKey: KTNCDBCQEDQWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-aminoethyl)-4-hydroxypyrimidine-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-aminoethyl)-4-hydroxypyrimidine-5-carboxylate hydrochloride
• Synonyms: ethyl 2-(2-aminoethyl)-4-hydroxypyrimidine-5-carboxylate hydrochloride

Database IDs

• CAS Number: 1196154-49-0

CALCULATED PROPERTIES

• Acid pKa: 12.425671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8830091
• LogD (pH = 7.4): -0.68588513
• Log P: 1.2381878
• Molar Refractivity: 54.4741 cm^3
• Polarizability: 20.61692 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%