{1-[(tert-butoxy)carbonyl]-4-chloro-1H-indol-2-yl}boronic acid

• ChemBase ID: 64192
• Molecular Formular: C13H15BClNO4
• Molecular Mass: 295.5265
• Monoisotopic Mass: 295.07826605
• SMILES: n1(c(cc2c1cccc2Cl)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2Cl)O
• InChI: InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: HUWASNXIUPJIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-4-chloro-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-chloroindol-2-ylboronic acid
• Synonyms: 4-Chloro-N-(Boc)-indole-2-boronic acid; 4-Chloroindole-2-boronic acid, N-BOC protected 98%; 1-tert-Butoxycarbonyl-4-chloroindole-2-boronic acid; 1-Boc-4-chloroindole-2-boronic acid; 1-Boc-4-氯吲哚-2-硼酸

Database IDs

• CAS Number: 475102-11-5
• MDL Number: MFCD04114582
• PubChem SID: 162029931
• PubChem CID: 11033775

CALCULATED PROPERTIES

• Acid pKa: 8.197659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1856344
• LogD (pH = 7.4): 3.1226056
• Log P: 3.1865
• Molar Refractivity: 70.4476 cm^3
• Polarizability: 30.584116 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C; 107-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 98%