3-{imidazo[1,2-a]pyridin-2-yl}propanoic acid hydrate

• ChemBase ID: 144151
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1ccn2cc(nc2c1)CCC(=O)O.O
• Canonical SMILES: OC(=O)CCc1nc2n(c1)cccc2.O
• InChI: InChI=1S/C10H10N2O2.H2O/c13-10(14)5-4-8-7-12-6-2-1-3-9(12)11-8;/h1-3,6-7H,4-5H2,(H,13,14);1H2
• InChIKey: CFNCZIVEDRDMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-yl}propanoic acid hydrate
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-yl}propanoic acid hydrate
• Synonyms: 3-Imidazo[1,2-a]pyridin-2-ylpropanoic acid hydrate

Database IDs

• MDL Number: MFCD13193907
• PubChem SID: 162238368
• PubChem CID: 53398835

CALCULATED PROPERTIES

• Acid pKa: 4.1762366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93857396
• LogD (pH = 7.4): -1.9901816
• Log P: -0.88710356
• Molar Refractivity: 51.4212 cm^3
• Polarizability: 19.338305 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H12N2O3

DETAILS

Sigma Aldrich - CBR00719

Other Notes
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