(2-chloropyrimidin-5-yl)methanamine

• ChemBase ID: 797214
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: C(N)c1cnc(nc1)Cl
• Canonical SMILES: NCc1cnc(nc1)Cl
• InChI: InChI=1S/C5H6ClN3/c6-5-8-2-4(1-7)3-9-5/h2-3H,1,7H2
• InChIKey: MHCBYPRBJFPLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyrimidin-5-yl)methanamine
• IUPAC Traditional name: (2-chloropyrimidin-5-yl)methanamine
• Synonyms: (2-ChloropyriMidin-5-yl)MethanaMine

Database IDs

• CAS Number: 933685-83-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7690916
• LogD (pH = 7.4): -1.3435727
• Log P: 0.08405424
• Molar Refractivity: 36.6943 cm^3
• Polarizability: 13.927326 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%