methyl 3-bromoimidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 42241
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: n12cc(ccc1ncc2Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)c(Br)cn2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-3-8-11-4-7(10)12(8)5-6/h2-5H,1H3
• InChIKey: UZGCHIJIFAKVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromoimidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-bromoimidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: Methyl 3-bromoimidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• CAS Number: 886361-98-4; 886362-00-1
• MDL Number: MFCD07021501
• PubChem SID: 162047004
• PubChem CID: 16413559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1444873
• LogD (pH = 7.4): 1.2308882
• Log P: 1.2321345
• Molar Refractivity: 55.3665 cm^3
• Polarizability: 20.70951 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 163 °C; 162-163°C

Safety Information

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

Product Information

• Purity: >95%