2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride

• ChemBase ID: 55453
• Molecular Formular: C9H7Cl3N2O2
• Molecular Mass: 281.52308
• Monoisotopic Mass: 279.95731051
• SMILES: c12n(cc(cc1Cl)Cl)cc(n2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1cn2c(n1)c(Cl)cc(c2)Cl.Cl
• InChI: InChI=1S/C9H6Cl2N2O2.ClH/c10-5-1-7(11)9-12-6(2-8(14)15)4-13(9)3-5;/h1,3-4H,2H2,(H,14,15);1H
• InChIKey: NEUNOYANUYYPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride
• IUPAC Traditional name: {6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride
• Synonyms: (6,8-Dichloroimidazo[1,2-a]pyridin-2-yl)-acetic acid hydrochloride; 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD16040117
• PubChem SID: 162060216
• PubChem CID: 47002908

CALCULATED PROPERTIES

• Acid pKa: 3.0917904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.032177467
• LogD (pH = 7.4): -1.29187
• Log P: 0.3988496
• Molar Refractivity: 56.4816 cm^3
• Polarizability: 21.43581 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.118

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%