3-chloro-5-cyanopyridine-2-carboxylic acid

• ChemBase ID: 50995
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: c1(ncc(C#N)cc1Cl)C(=O)O
• Canonical SMILES: N#Cc1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H3ClN2O2/c8-5-1-4(2-9)3-10-6(5)7(11)12/h1,3H,(H,11,12)
• InChIKey: NHQRPMDOQOKWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-cyanopyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-cyanopyridine-2-carboxylic acid
• Synonyms: 2-Carboxy-3-chloro-5-cyanopyridine; 6-Carboxy-5-chloropyridine-3-carbonitrile; 3-Chloro-5-cyanopicolinic acid; 3-Chloro-5-cyanopyridine-2-carboxylic acid; 3-Chloro-5-cyano-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 1200497-81-9
• MDL Number: MFCD14584817
• PubChem SID: 162055758
• PubChem CID: 50853176

CALCULATED PROPERTIES

• Acid pKa: 2.8304322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3560463
• LogD (pH = 7.4): -2.2325177
• Log P: 1.2591475
• Molar Refractivity: 41.3117 cm^3
• Polarizability: 15.657147 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 (dec) °C; 144°CC(dec); 144(dec.)°C; 149 - 151°C
• Hydrophobicity(logP): 0.636

Safety Information

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

Product Information

• Purity: >95%; 95%