methyl 8-aminoimidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 64888
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1c(cn2c(c1N)ncc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)c2n(c1)ccn2
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)6-4-7(10)8-11-2-3-12(8)5-6/h2-5H,10H2,1H3
• InChIKey: QVFPAYNERCLUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-aminoimidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 8-aminoimidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: 8-Aminoimidazo[1,2-a]pyridine-6-carboxylic acid methyl ester; 8-Amino-6-(methoxycarbonyl)imidazo[1,2-a]pyridine; Methyl 8-aminoimidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• CAS Number: 1160994-94-4
• MDL Number: MFCD11973821
• PubChem SID: 162030627
• PubChem CID: 52911125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75604045
• LogD (pH = 7.4): -0.0977303
• Log P: -0.065899566
• Molar Refractivity: 52.6621 cm^3
• Polarizability: 18.885313 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%