ethyl 2-(1-aminoethyl)pyrimidine-4-carboxylate hydrochloride

• ChemBase ID: 815504
• Molecular Formular: C9H14ClN3O2
• Molecular Mass: 231.67936
• Monoisotopic Mass: 231.07745438
• SMILES: Cl.c1c(nc(nc1)C(C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccnc(n1)C(N)C.Cl
• InChI: InChI=1S/C9H13N3O2.ClH/c1-3-14-9(13)7-4-5-11-8(12-7)6(2)10;/h4-6H,3,10H2,1-2H3;1H
• InChIKey: RGPHKSGOAAVVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-aminoethyl)pyrimidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(1-aminoethyl)pyrimidine-4-carboxylate hydrochloride
• Synonyms: ethyl 2-(1-aminoethyl)pyrimidine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 1196155-11-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7896881
• LogD (pH = 7.4): -0.06719742
• Log P: 0.5620919
• Molar Refractivity: 51.6022 cm^3
• Polarizability: 20.040997 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%