2-(aminomethyl)pyrimidin-4-ol hydrochloride

• ChemBase ID: 815482
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: Cl.c1c(nc(nc1)CN)O
• Canonical SMILES: NCc1nc(O)ccn1.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c6-3-4-7-2-1-5(9)8-4;/h1-2H,3,6H2,(H,7,8,9);1H
• InChIKey: IZHZXHQYKVTSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pyrimidin-4-ol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)pyrimidin-4-ol hydrochloride
• Synonyms: 2-(aminomethyl)pyrimidin-4-ol hydrochloride

Database IDs

• CAS Number: 1196152-19-8

CALCULATED PROPERTIES

• Acid pKa: 11.70628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.883759
• LogD (pH = 7.4): -0.30411443
• Log P: -0.007845869
• Molar Refractivity: 33.0008 cm^3
• Polarizability: 12.531531 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%