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2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester

2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester

Name: 2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
Brand: BOC Sciences
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Molecular Formula:

C13H15BClNO4

Molecular Weight:

295.53

CAS Number:

475102-12-6

Catalog Number:

475102-12-6

Product Information

Molecular Formula:

C13H15BClNO4

Molecular Weight:

295.53

Description

2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester, a bespoke chemical, crucially employed in biomedicine. It's distinctively characterized by catalyzing the synthesis of myriad drug-like entities, predominantly in the expansive domain of neuropharmacology, with targeted applications for central nervous system disorders.

Synonyms

2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester; N-tert-Butoxycarbonyl-5-chloro-1H-indole-2-boronic acid

IUPAC Name

[5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

Canonical SMILES

B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)Cl)(O)O

InChI

InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3

InChI Key

AHBMFEBTZKYPED-UHFFFAOYSA-N

Boiling Point

471.4°C at 760 mmHg

Melting Point

129-133 °C

Purity

95%

Density

1.27g/cm3

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

295.0782658 g/mol

Monoisotopic Mass

295.0782658 g/mol

Topological Polar Surface Area

71.7Å²

Heavy Atom Count

Formal Charge

Complexity

374

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

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Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester

Product Information

Computed Properties

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