3-{3H-imidazo[4,5-b]pyridin-2-yl}propanoic acid dihydrochloride

• ChemBase ID: 271775
• Molecular Formular: C9H11Cl2N3O2
• Molecular Mass: 264.10854
• Monoisotopic Mass: 263.02283197
• SMILES: [nH]1c(nc2c1nccc2)CCC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)nccc2.Cl.Cl
• InChI: InChI=1S/C9H9N3O2.2ClH/c13-8(14)4-3-7-11-6-2-1-5-10-9(6)12-7;;/h1-2,5H,3-4H2,(H,13,14)(H,10,11,12);2*1H
• InChIKey: QZIHEWSCEVWTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3H-imidazo[4,5-b]pyridin-2-yl}propanoic acid dihydrochloride
• IUPAC Traditional name: 3-{3H-imidazo[4,5-b]pyridin-2-yl}propanoic acid dihydrochloride
• Synonyms: 3-{3H-imidazo[4,5-b]pyridin-2-yl}propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD18089425
• PubChem SID: 164327685
• PubChem CID: 50988440

CALCULATED PROPERTIES

• Acid pKa: 4.1950264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97391444
• LogD (pH = 7.4): -2.6849043
• Log P: 0.22940643
• Molar Refractivity: 48.0982 cm^3
• Polarizability: 19.151323 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%