1-(2-amino-5-chloropyridin-3-yl)ethan-1-one

• ChemBase ID: 814233
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(C)c1c(ncc(c1)Cl)N
• Canonical SMILES: Clc1cnc(c(c1)C(=O)C)N
• InChI: InChI=1S/C7H7ClN2O/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3,(H2,9,10)
• InChIKey: SLUIDYYMZZPZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-chloropyridin-3-yl)ethanone
• Synonyms: 1-(2-amino-5-chloropyridin-3-yl)ethanone

Database IDs

• CAS Number: 1001014-88-5

CALCULATED PROPERTIES

• Acid pKa: 15.576331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3263758
• LogD (pH = 7.4): 1.3327156
• Log P: 1.3327972
• Molar Refractivity: 44.1226 cm^3
• Polarizability: 16.229683 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%