2-{3-aminoimidazo[1,2-a]pyridin-2-yl}-4-bromophenol

• ChemBase ID: 118862
• Molecular Formular: C13H10BrN3O
• Molecular Mass: 304.142
• Monoisotopic Mass: 303.00072396
• SMILES: c1(c(n2c(n1)cccc2)N)c1c(ccc(c1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)c1nc2n(c1N)cccc2)O
• InChI: InChI=1S/C13H10BrN3O/c14-8-4-5-10(18)9(7-8)12-13(15)17-6-2-1-3-11(17)16-12/h1-7,18H,15H2
• InChIKey: RZISKWBAFQDDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-aminoimidazo[1,2-a]pyridin-2-yl}-4-bromophenol
• IUPAC Traditional name: 2-{3-aminoimidazo[1,2-a]pyridin-2-yl}-4-bromophenol
• Synonyms: 2-(3-aminoimidazo[1,2-a]pyridin-2-yl)-4-bromophenol

Database IDs

• MDL Number: MFCD02658347
• PubChem SID: 162102983
• PubChem CID: 21235314

CALCULATED PROPERTIES

• Acid pKa: 8.3217945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3125616
• LogD (pH = 7.4): 2.2592556
• Log P: 2.2090077
• Molar Refractivity: 74.258 cm^3
• Polarizability: 28.677774 Å^3
• Polar Surface Area: 63.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.931

Product Information

• Purity: 95+%