(5-chloropyrimidin-2-yl)methanamine

• ChemBase ID: 309519
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(ncc(c1)Cl)CN
• Canonical SMILES: NCc1ncc(cn1)Cl
• InChI: InChI=1S/C5H6ClN3/c6-4-2-8-5(1-7)9-3-4/h2-3H,1,7H2
• InChIKey: HLLBMNORHOVEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyrimidin-2-yl)methanamine
• IUPAC Traditional name: (5-chloropyrimidin-2-yl)methanamine
• Synonyms: 2-PYRIMIDINEMETHANAMINE, 5-CHLORO-; 1-(5-chloro-2-pyrimidinyl)methanamine

Database IDs

• CAS Number: 426266-77-5

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9693487
• LogD (pH = 7.4): -0.27854818
• Log P: 0.20941772
• Molar Refractivity: 35.5112 cm^3
• Polarizability: 13.835545 Å^3
• Polar Surface Area: 51.8 Å^2

PROPERTIES

Product Information

• Purity: 98%