3-chloro-5-formylpyridine-2-carboxylic acid

• ChemBase ID: 801976
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: n1c(c(cc(c1)C=O)Cl)C(=O)O
• Canonical SMILES: O=Cc1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4ClNO3/c8-5-1-4(3-10)2-9-6(5)7(11)12/h1-3H,(H,11,12)
• InChIKey: SDFIHLAAFCDZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-formylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-formylpyridine-2-carboxylic acid
• Synonyms: 3-CHLORO-5-FORMYLPYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.32996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1821632
• LogD (pH = 7.4): -2.333497
• Log P: 1.1155536
• Molar Refractivity: 42.1741 cm^3
• Polarizability: 15.749643 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%