methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

• ChemBase ID: 63144
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c12c(C(=O)OC)ccnc1[nH]cc2Br
• Canonical SMILES: COC(=O)c1ccnc2c1c(Br)c[nH]2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-3-11-8-7(5)6(10)4-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: UFCOEIYKKJULJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• Synonyms: Methyl 3-bromo-7-azaindole-4-carboxylate

Database IDs

• CAS Number: 1190310-82-7
• MDL Number: MFCD12962695
• PubChem SID: 162028883
• PubChem CID: 53412599

CALCULATED PROPERTIES

• Acid pKa: 13.042514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9939076
• LogD (pH = 7.4): 1.9940245
• Log P: 1.994027
• Molar Refractivity: 54.5883 cm^3
• Polarizability: 21.295721 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%