(4-chloropyrimidin-2-yl)methanamine

• ChemBase ID: 815988
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1c(nc(nc1)CN)Cl
• Canonical SMILES: NCc1nc(Cl)ccn1
• InChI: InChI=1S/C5H6ClN3/c6-4-1-2-8-5(3-7)9-4/h1-2H,3,7H2
• InChIKey: QOOOBFRFSANJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyrimidin-2-yl)methanamine
• IUPAC Traditional name: (4-chloropyrimidin-2-yl)methanamine
• Synonyms: 4-CHLORO-2-(AMINOMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 944902-16-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6512605
• LogD (pH = 7.4): 0.03306171
• Log P: 0.50281745
• Molar Refractivity: 36.5725 cm^3
• Polarizability: 13.869456 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%