2-(aminomethyl)pyrimidine-5-carbaldehyde hydrochloride

• ChemBase ID: 815493
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: Cl.c1(cnc(nc1)CN)C=O
• Canonical SMILES: NCc1ncc(cn1)C=O.Cl
• InChI: InChI=1S/C6H7N3O.ClH/c7-1-6-8-2-5(4-10)3-9-6;/h2-4H,1,7H2;1H
• InChIKey: NSSXQXFNCUPOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196145-63-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6058776
• LogD (pH = 7.4): -0.98899657
• Log P: -0.64700514
• Molar Refractivity: 37.2904 cm^3
• Polarizability: 13.819976 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%