methyl 2-aminoimidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 118562
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n12c(nc(c2)N)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)cc(n2)N
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)6-2-3-8-11-7(10)5-12(8)4-6/h2-5H,10H2,1H3
• InChIKey: FNBNBXSSJORRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminoimidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 2-aminoimidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: methyl 2-aminoimidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• CAS Number: 885272-05-9
• MDL Number: MFCD08059260
• PubChem SID: 162099111
• PubChem CID: 55251156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20499803
• LogD (pH = 7.4): 0.5020225
• Log P: 0.52855796
• Molar Refractivity: 52.9756 cm^3
• Polarizability: 18.88842 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.173

Product Information

• Purity: 95+%