3-acetyl-5-chloropyridine-2-carboxylic acid

• ChemBase ID: 51317
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: c1(c(ncc(c1)Cl)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(Cl)cnc1C(=O)O
• InChI: InChI=1S/C8H6ClNO3/c1-4(11)6-2-5(9)3-10-7(6)8(12)13/h2-3H,1H3,(H,12,13)
• InChIKey: PRPIHVZKYLUSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-5-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-acetyl-5-chloropyridine-2-carboxylic acid
• Synonyms: 3-Acetyl-5-chloropicolinic acid; 3-Acetyl-2-carboxy-5-chloropyridine; 3-Acetyl-5-chloropyridine-2-carboxylic acid; 3-Acetyl-5-chloro-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD16140328
• PubChem SID: 162056080
• PubChem CID: 50853244

CALCULATED PROPERTIES

• Acid pKa: 4.3122373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26055625
• LogD (pH = 7.4): -1.9993541
• Log P: 0.96069884
• Molar Refractivity: 45.9929 cm^3
• Polarizability: 17.546276 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 (dec) °C; 170°C(dec); 170(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%