2-(6-chloropyridin-2-yl)acetic acid

• ChemBase ID: 287802
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: O=C(O)Cc1nc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1cccc(n1)Cl
• InChI: InChI=1S/C7H6ClNO2/c8-6-3-1-2-5(9-6)4-7(10)11/h1-3H,4H2,(H,10,11)
• InChIKey: VXIZNALVARXJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-2-yl)acetic acid
• IUPAC Traditional name: (6-chloropyridin-2-yl)acetic acid
• Synonyms: 2-(6-Chloropyridin-2-yl)acetic acid

Database IDs

• CAS Number: 885267-14-1
• MDL Number: MFCD08706288
• PubChem SID: 180673333
• PubChem CID: 17750072

CALCULATED PROPERTIES

• Acid pKa: 3.1660733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7089632
• LogD (pH = 7.4): -1.8483981
• Log P: 1.6033939
• Molar Refractivity: 40.7028 cm^3
• Polarizability: 15.640788 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%