2-Borono-5-chloro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
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
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
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
295.0782658 g/mol
Monoisotopic Mass
295.0782658 g/mol
Topological Polar Surface Area
71.7Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
374
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
