4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63636
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: B1(c2ccnc3[nH]ccc23)OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-8-16-11-9(10)5-7-15-11/h5-8H,1-4H3,(H,15,16)
• InChIKey: OYFHAWAVFVJOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 942919-26-8
• MDL Number: MFCD11616360
• PubChem SID: 162029375
• PubChem CID: 49758871

CALCULATED PROPERTIES

• Acid pKa: 15.169024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1196845
• LogD (pH = 7.4): 3.1197984
• Log P: 3.1198
• Molar Refractivity: 64.5953 cm^3
• Polarizability: 27.65817 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.703

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%