{1-[(tert-butoxy)carbonyl]-5-methyl-1H-indol-2-yl}boronic acid

• ChemBase ID: 71261
• Molecular Formular: C14H18BNO4
• Molecular Mass: 275.10802
• Monoisotopic Mass: 275.13288846
• SMILES: n1(c(cc2c1ccc(c2)C)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C14H18BNO4/c1-9-5-6-11-10(7-9)8-12(15(18)19)16(11)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
• InChIKey: PEOOUPNYKOKTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-methyl-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-methylindol-2-ylboronic acid
• Synonyms: N-Boc-5-methyl-1H-indole-2-boronic acid; 2-Borono-1-(tert-butoxycarbonyl)-5-methyl-1H-indole; tert-Butyl 2-borono-5-methyl-1H-indole-1-carboxylate; 5-Methyl-1H-indole-2-boronic acid, N-BOC protected 97%; 1-tert-Butoxycarbonyl-5-methylindole-2-boronic acid; 1-Boc-5-methylindole-2-boronic acid; (1-(tert-Butoxycarbonyl)-5-methyl-1H-indol-2-yl)boronic acid; 1-BOC-5-METHYL-1H-INDOLE-2-BORONIC ACID; 1-Boc-5-甲基吲哚-2-硼酸

Database IDs

• CAS Number: 475102-14-8
• MDL Number: MFCD04114580
• PubChem SID: 162036851
• PubChem CID: 3863265

CALCULATED PROPERTIES

• Acid pKa: 8.216832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1348717
• LogD (pH = 7.4): 3.0743802
• Log P: 3.1357
• Molar Refractivity: 70.684 cm^3
• Polarizability: 30.460539 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116°C; 112-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Store at -20oC
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%