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

• ChemBase ID: 815541
• Molecular Formular: C10H16ClN3O2
• Molecular Mass: 245.70594
• Monoisotopic Mass: 245.09310445
• SMILES: Cl.c1(c(nc(nc1)CCN)C)C(=O)OCC
• Canonical SMILES: NCCc1ncc(c(n1)C)C(=O)OCC.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/c1-3-15-10(14)8-6-12-9(4-5-11)13-7(8)2;/h6H,3-5,11H2,1-2H3;1H
• InChIKey: YZRDVDKZPKDDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-29-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6827912
• LogD (pH = 7.4): -1.5000602
• Log P: 0.44199115
• Molar Refractivity: 56.7712 cm^3
• Polarizability: 21.722063 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%