1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 88979
• Molecular Formular: C15H20BNO2
• Molecular Mass: 257.1358
• Monoisotopic Mass: 257.15870929
• SMILES: n1(C)ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-6-7-13-11(10-12)8-9-17(13)5/h6-10H,1-5H3
• InChIKey: JQLYKUPEQYNDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-Methylindole-5-boronic acid, pinacol ester 97%; 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-5-indoleboronic acid pinacol ester; 1-Methylindole-5-boronic acid pinacol ester; 1-甲基-5-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吲哚; 1-甲基-5-吲哚硼酸频那醇酯; 1-甲基吲哚-5-硼酸频哪醇酯

Database IDs

• CAS Number: 837392-62-8
• MDL Number: MFCD05663865
• PubChem SID: 162075865; 24883089
• PubChem CID: 16217778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2483
• LogD (pH = 7.4): 4.2483
• Log P: 4.2483
• Molar Refractivity: 71.6963 cm^3
• Polarizability: 31.01315 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.); 110-114°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H20BNO2

DETAILS

Sigma Aldrich - 640395

Packaging
1, 5 g in glass bottle