6676-0052 Screening compound: 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1H-1,3,4-benzotriazepine

6676-0052 Screening compound: 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1H-1,3,4-benzotriazepine
6676-0052 Screening compound: 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1H-1,3,4-benzotriazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6676-0052
2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1H-1,3,4-benzotriazepine

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

6676-0052

Molecular Formula

C22H17BrClN3 (C22 H17 BrClN3)

Compound Name

2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1H-1,3,4-benzotriazepine

IUPAC name

2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1H-134-benzotriazepine

SMILES

CCN1C(c(cc2)ccc2Br)=NN=C(c2ccccc2)c2c1ccc(Cl)c2

InChI

InChI=1S/C22H17BrClN3/c1-2-27-20-13-12-18(24)14-19(20)21(15-6-4-3-5-7-15)25-26-22(27)16-8-10-17(23)11-9-16/h3-14H,2H2,1H3

InChI Key

UHBSGOOTKYREAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05257259

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.75

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.767

Distribution Coefficient, logD

6.767

Water Solubility, LogSw

-6.55

Polar Surface Area

21.916

Acid Dissociation Constant (pKa)

29.70

Base Dissociation Constant (pKb)

2.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

6676-0052 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6676-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6676-0052?
Check Price and Availability of 6676-0052, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6676-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6676-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6676-0052
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 6676-0052 available by request