{1-[tris(propan-2-yl)silyl]-1H-pyrrol-3-yl}boronic acid

• ChemBase ID: 10585
• Molecular Formular: C13H26BNO2Si
• Molecular Mass: 267.24754
• Monoisotopic Mass: 267.18258601
• SMILES: n1(cc(cc1)B(O)O)[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: OB(c1ccn(c1)[Si](C(C)C)(C(C)C)C(C)C)O
• InChI: InChI=1S/C13H26BNO2Si/c1-10(2)18(11(3)4,12(5)6)15-8-7-13(9-15)14(16)17/h7-12,16-17H,1-6H3
• InChIKey: HUBVAOMVEMGRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[tris(propan-2-yl)silyl]-1H-pyrrol-3-yl}boronic acid
• IUPAC Traditional name: 1-(triisopropylsilyl)pyrrol-3-ylboronic acid
• Synonyms: 3-Borono-1-[tris(isopropyl)silyl]-1H-pyrrole; (3-Borono-1H-pyrrol-1-yl)[tris(prop-2-yl)]silane; (3-Borono-1H-pyrol-1-yl)[tris(isopropyl)]silane; 1-[Tris(isopropyl)silyl]-1H-pyrrole-3-boronic acid; 1-(Triisopropylsilyl)pyrrole-3-boronic acid

Database IDs

• CAS Number: 138900-55-7
• MDL Number: MFCD01114667
• PubChem SID: 160973892
• PubChem CID: 2763303

CALCULATED PROPERTIES

• Acid pKa: 8.704621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8758304
• LogD (pH = 7.4): 3.8551922
• Log P: 3.8761
• Molar Refractivity: 70.6487 cm^3
• Polarizability: 30.75734 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 90+%; 98%