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

• ChemBase ID: 801759
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(C)c1ncc(cc1N)Cl
• Canonical SMILES: Clc1cnc(c(c1)N)C(=O)C
• InChI: InChI=1S/C7H7ClN2O/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,9H2,1H3
• InChIKey: CZIIWMPKQBZEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.16988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1241688
• LogD (pH = 7.4): 1.1241897
• Log P: 1.12419
• Molar Refractivity: 43.4371 cm^3
• Polarizability: 16.2477 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%