1-(5-chloropyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803799
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: C(C)(N)c1ncc(cn1)Cl
• Canonical SMILES: CC(c1ncc(cn1)Cl)N
• InChI: InChI=1S/C6H8ClN3/c1-4(8)6-9-2-5(7)3-10-6/h2-4H,8H2,1H3
• InChIKey: RIVDKPXWXNEIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-chloropyrimidin-2-yl)ethanamine
• Synonyms: 1-(5-CHLOROPYRIMIDIN-2-YL)ETHAN-1-AMINE

Database IDs

• CAS Number: 944902-32-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6573342
• LogD (pH = 7.4): 0.06884838
• Log P: 0.73391354
• Molar Refractivity: 40.0051 cm^3
• Polarizability: 15.665664 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%