ethyl 2-(2-aminoethyl)pyrimidine-5-carboxylate hydrochloride

• ChemBase ID: 815542
• Molecular Formular: C9H14ClN3O2
• Molecular Mass: 231.67936
• Monoisotopic Mass: 231.07745438
• SMILES: Cl.c1(cnc(nc1)CCN)C(=O)OCC
• Canonical SMILES: NCCc1ncc(cn1)C(=O)OCC.Cl
• InChI: InChI=1S/C9H13N3O2.ClH/c1-2-14-9(13)7-5-11-8(3-4-10)12-6-7;/h5-6H,2-4,10H2,1H3;1H
• InChIKey: HCNLRLCQKAYIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196146-63-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8821595
• LogD (pH = 7.4): -1.6939033
• Log P: 0.24126332
• Molar Refractivity: 52.1797 cm^3
• Polarizability: 19.963541 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%