ethyl 6-bromopyrrolo[1,2-a]pyrazine-3-carboxylate

• ChemBase ID: 248827
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: n12cc(ncc2ccc1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc2n(c1)c(Br)cc2
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-6-13-7(5-12-8)3-4-9(13)11/h3-6H,2H2,1H3
• InChIKey: OUVGPYXZIPFYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromopyrrolo[1,2-a]pyrazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromopyrrolo[1,2-a]pyrazine-3-carboxylate
• Synonyms: ethyl 6-bromopyrrolo[1,2-a]pyrazine-3-carboxylate

Database IDs

• MDL Number: MFCD09953513
• PubChem SID: 164304737
• PubChem CID: 22565747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4073308
• LogD (pH = 7.4): 1.4073308
• Log P: 1.4073308
• Molar Refractivity: 59.7905 cm^3
• Polarizability: 23.129509 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%