2-(2-aminoethyl)pyrimidine-5-carbaldehyde hydrochloride

• ChemBase ID: 815527
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: Cl.c1(cnc(nc1)CCN)C=O
• Canonical SMILES: NCCc1ncc(cn1)C=O.Cl
• InChI: InChI=1S/C7H9N3O.ClH/c8-2-1-7-9-3-6(5-11)4-10-7;/h3-5H,1-2,8H2;1H
• InChIKey: NEZBJTYKEVDFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-08-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5389495
• LogD (pH = 7.4): -2.2175875
• Log P: -0.4562248
• Molar Refractivity: 41.9898 cm^3
• Polarizability: 15.580893 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%