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

• ChemBase ID: 267030
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c12n(cc(n1)CC(=O)O)cccc2C.Cl
• Canonical SMILES: OC(=O)Cc1cn2c(n1)c(C)ccc2.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-7-3-2-4-12-6-8(5-9(13)14)11-10(7)12;/h2-4,6H,5H2,1H3,(H,13,14);1H
• InChIKey: LUFUVVBJZZXRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride
• IUPAC Traditional name: {8-methylimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride
• Synonyms: 2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD15142062
• PubChem SID: 164322940
• PubChem CID: 47002906

CALCULATED PROPERTIES

• Acid pKa: 3.9102173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4132283
• LogD (pH = 7.4): -1.2788558
• Log P: -0.37835073
• Molar Refractivity: 51.9132 cm^3
• Polarizability: 19.262371 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%