(S)-TERT-BUTYL 1-(CHLOROMETHYL)-5-HYDROXY-1H-BENZO[E]INDOLE-3(2H)-CARBOXYLATE Chemical Properties

Melting point:

161 °C (decomp)

Boiling point:

493.7±45.0 °C(Predicted)

Density 

1.275±0.06 g/cm3(Predicted)

storage temp. 

-20°C

form 

powder

pka

9.63±0.40(Predicted)

optical activity

[α]/D -89.0, c = 0.05% in chloroform

InChI

1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-11(9-19)16-13-7-5-4-6-12(13)15(21)8-14(16)20/h4-8,11,21H,9-10H2,1-3H3/t11-/m1/s1

InChIKey

DGPQGWRHSMFTSW-LLVKDONJSA-N

SMILES

OC1=C2C(C=CC=C2)=C3C(N(C(OC(C)(C)C)=O)C[C@H]3CCl)=C1

Safety Information

RIDADR 

UN 3077 9 / PGIII

WGK Germany 

3

Storage Class

11 - Combustible Solids

Hazard Classifications

Acute Tox. 4 Oral
Aquatic Acute 1
Aquatic Chronic 1

(S)-TERT-BUTYL 1-(CHLOROMETHYL)-5-HYDROXY-1H-BENZO[E]INDOLE-3(2H)-CARBOXYLATE Usage And Synthesis

Uses

N-Boc-CBI best used as its seco precursor (seco-N-Boc-CBI) is a simple alkylation subunit analog of that found in the naturally occurring antitumor agents the duocarmycins, yatakemycin, and CC-1065, which act by sequence selective DNA alkylation.