{1-[(tert-butoxy)carbonyl]-6-methoxy-1H-indol-2-yl}boronic acid

• ChemBase ID: 89911
• Molecular Formular: C14H18BNO5
• Molecular Mass: 291.10742
• Monoisotopic Mass: 291.12780308
• SMILES: n1(c2c(ccc(c2)OC)cc1B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-8-10(20-4)6-5-9(11)7-12(16)15(18)19/h5-8,18-19H,1-4H3
• InChIKey: ATIJYIUOXDCYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-6-methoxy-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-6-methoxyindol-2-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-6-methoxy-1H-indol-2-yl)boronic acid; 1-BOC-6-METHOXYINDOLE-2-BORONIC ACID; 6-Methoxy-1H-indole-2-boronic acid, N-BOC protected 98%

Database IDs

• CAS Number: 850568-65-9
• MDL Number: MFCD06659830
• PubChem SID: 162076766
• PubChem CID: 22309457

CALCULATED PROPERTIES

• Acid pKa: 8.220314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4149783
• LogD (pH = 7.4): 2.354937
• Log P: 2.4158
• Molar Refractivity: 72.106 cm^3
• Polarizability: 31.215725 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%