2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-indole

• ChemBase ID: 91494
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: B1(c2cc3c(cccc3)n2C)OCC(CO1)(C)C
• Canonical SMILES: Cn1c(cc2c1cccc2)B1OCC(CO1)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-14(2)9-17-15(18-10-14)13-8-11-6-4-5-7-12(11)16(13)3/h4-8H,9-10H2,1-3H3
• InChIKey: OMVAPCDTEBSPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-indole
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylindole
• Synonyms: 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-indole; 1-Methyl-1H-indole-2-boronic acid, neopentyl glycol ester; 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-indole

Database IDs

• CAS Number: 905966-48-5
• MDL Number: MFCD06797198
• PubChem SID: 162078193
• PubChem CID: 23005375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3684
• LogD (pH = 7.4): 4.3684
• Log P: 4.3684
• Molar Refractivity: 66.4603 cm^3
• Polarizability: 29.173868 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%