2-{6-chloroimidazo[1,2-a]pyridin-2-yl}acetic acid

• ChemBase ID: 42233
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n12c(nc(c1)CC(=O)O)ccc(c2)Cl
• Canonical SMILES: OC(=O)Cc1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-6-1-2-8-11-7(3-9(13)14)5-12(8)4-6/h1-2,4-5H,3H2,(H,13,14)
• InChIKey: IHZMECVRSCZAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloroimidazo[1,2-a]pyridin-2-yl}acetic acid
• IUPAC Traditional name: {6-chloroimidazo[1,2-a]pyridin-2-yl}acetic acid
• Synonyms: 2-(6-Chloroimidazo[1,2-a]pyridin-2-yl)acetic acid

Database IDs

• CAS Number: 59128-13-1
• MDL Number: MFCD06739270
• PubChem SID: 162046996
• PubChem CID: 326091

CALCULATED PROPERTIES

• Acid pKa: 3.3480184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40139607
• LogD (pH = 7.4): -1.4390494
• Log P: -0.3497442
• Molar Refractivity: 51.6768 cm^3
• Polarizability: 19.444727 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%