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

• ChemBase ID: 90761
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: n1c(c(cc(c1)Cl)C#N)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cc1C#N)Cl
• InChI: InChI=1S/C7H3ClN2O2/c8-5-1-4(2-9)6(7(11)12)10-3-5/h1,3H,(H,11,12)
• InChIKey: FIQQYYHLOMZXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-cyanopyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-cyanopyridine-2-carboxylic acid
• Synonyms: 5-Chloro-3-cyanopicolinic acid; 2-Carboxy-5-chloronicotinonitrile; 5-Chloro-3-cyanopyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18260051
• PubChem SID: 162077492
• PubChem CID: 66545158

CALCULATED PROPERTIES

• Acid pKa: 3.215712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0037929
• LogD (pH = 7.4): -2.1835706
• Log P: 1.2591475
• Molar Refractivity: 41.3117 cm^3
• Polarizability: 15.644892 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 °C; 152°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: >95%