bis(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetic acid) hydrochloride

• ChemBase ID: 144392
• Molecular Formular: C20H21ClN4O4
• Molecular Mass: 416.85814
• Monoisotopic Mass: 416.12513285
• SMILES: Cc1cccn2c1ncc2CC(=O)O.Cc1cccn2c1ncc2CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1cnc2n1cccc2C.OC(=O)Cc1cnc2n1cccc2C.Cl
• InChI: InChI=1S/2C10H10N2O2.ClH/c2*1-7-3-2-4-12-8(5-9(13)14)6-11-10(7)12;/h2*2-4,6H,5H2,1H3,(H,13,14);1H
• InChIKey: QWFBFPVSJASNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetic acid) hydrochloride
• IUPAC Traditional name: bis({8-methylimidazo[1,2-a]pyridin-3-yl}acetic acid) hydrochloride
• Synonyms: (8-Methylimidazo[1,2-a]pyridin-3-yl)acetic acid hemihydrochloride

Database IDs

• MDL Number: MFCD18428085
• PubChem SID: 162238607
• PubChem CID: 53398933

CALCULATED PROPERTIES

• Acid pKa: 4.0146937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4688358
• LogD (pH = 7.4): -1.2570171
• Log P: -0.43314826
• Molar Refractivity: 52.1627 cm^3
• Polarizability: 19.26212 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C20H21ClN4O4

DETAILS

Sigma Aldrich - CBR00991

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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