1-(3-amino-2-chloropyridin-4-yl)ethan-1-one

• ChemBase ID: 813341
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(C)c1c(c(ncc1)Cl)N
• Canonical SMILES: CC(=O)c1ccnc(c1N)Cl
• InChI: InChI=1S/C7H7ClN2O/c1-4(11)5-2-3-10-7(8)6(5)9/h2-3H,9H2,1H3
• InChIKey: ILNWFHDCOPCVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-chloropyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-2-chloropyridin-4-yl)ethanone
• Synonyms: 1-(3-AMINO-2-CHLOROPYRIDIN-4-YL)ETHANONE

Database IDs

• CAS Number: 342899-35-8

CALCULATED PROPERTIES

• Acid pKa: 15.829525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9585165
• LogD (pH = 7.4): 0.9585168
• Log P: 0.95851684
• Molar Refractivity: 44.8704 cm^3
• Polarizability: 16.289988 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%