2-(2-chloropyridin-4-yl)acetic acid

• ChemBase ID: 810567
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(C(=O)O)c1cc(ncc1)Cl
• Canonical SMILES: OC(=O)Cc1ccnc(c1)Cl
• InChI: InChI=1S/C7H6ClNO2/c8-6-3-5(1-2-9-6)4-7(10)11/h1-3H,4H2,(H,10,11)
• InChIKey: TWVCSTSAZFQBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-4-yl)acetic acid
• IUPAC Traditional name: (2-chloropyridin-4-yl)acetic acid
• Synonyms: 2-(2-CHLOROPYRIDIN-4-YL)ACETIC ACID

Database IDs

• CAS Number: 887580-55-4

CALCULATED PROPERTIES

• Acid pKa: 3.1878214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0865827
• LogD (pH = 7.4): -2.2327852
• Log P: 1.2175435
• Molar Refractivity: 41.0748 cm^3
• Polarizability: 15.639953 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%