[1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]boronic acid

• ChemBase ID: 67734
• Molecular Formular: C14H13BN2O4S
• Molecular Mass: 316.14002
• Monoisotopic Mass: 316.06890831
• SMILES: c12c(cccn1)c(cn2S(=O)(=O)c1ccc(C)cc1)B(O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1nccc2)B(O)O
• InChI: InChI=1S/C14H13BN2O4S/c1-10-4-6-11(7-5-10)22(20,21)17-9-13(15(18)19)12-3-2-8-16-14(12)17/h2-9,18-19H,1H3
• InChIKey: ZJMVMHYCONCGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]boronic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridin-3-ylboronic acid
• Synonyms: 1-Tosyl-1H-pyrrolo[2,3-b]pyridin-3-ylboronic acid

Database IDs

• CAS Number: 882562-39-2
• MDL Number: MFCD10696634
• PubChem SID: 162033469
• PubChem CID: 45789698

CALCULATED PROPERTIES

• Acid pKa: 8.329997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.563756
• LogD (pH = 7.4): 2.5163949
• Log P: 2.5644
• Molar Refractivity: 77.5472 cm^3
• Polarizability: 32.680992 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%