tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 101647
• Molecular Formular: C19H26BNO4
• Molecular Mass: 343.22504
• Monoisotopic Mass: 343.19548872
• SMILES: C1(C)(C)C(OB(O1)c1ccc2n(ccc2c1)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(n1ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H26BNO4/c1-17(2,3)23-16(22)21-11-10-13-12-14(8-9-15(13)21)20-24-18(4,5)19(6,7)25-20/h8-12H,1-7H3
• InChIKey: WPSDWNFTICAMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate; TERT-BUTYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)INDOLE-1-CARBOXYLATE; 1-Boc-5-indoleboronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-Boc-indole; 1-Boc-indole-5-boronic acid pinacol ester; 1-Boc-5-吲哚硼酸频哪醇酯; 5-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)-1-Boc-吲哚; 1-Boc-吲哚-5-硼酸频哪醇酯

Database IDs

• CAS Number: 777061-36-6
• MDL Number: MFCD05663895
• PubChem SID: 24883088; 162087133
• PubChem CID: 2757340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9864
• LogD (pH = 7.4): 4.9864
• Log P: 4.9864
• Molar Refractivity: 91.4991 cm^3
• Polarizability: 39.16483 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-136 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C19H26BNO4

DETAILS

Sigma Aldrich - 640387

Packaging
1, 5 g in glass bottle