D443-2045 Screening compound: 1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-N-butyl-5-methyl-1H-1,2,3-triazole-4-carboxamide

D443-2045 Screening compound: 1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-N-butyl-5-methyl-1H-1,2,3-triazole-4-carboxamide
D443-2045 Screening compound: 1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-N-butyl-5-methyl-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D443-2045
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-N-butyl-5-methyl-1H-1,2,3-triazole-4-carboxamide

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

D443-2045

Molecular Formula

C21H20BrN5O2 (C21 H20 BrN5 O2)

Compound Name

1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-N-butyl-5-methyl-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-[3-(4-bromophenyl)-21-benzoxazol-5-yl]-N-butyl-5-methyl-1H-123-triazole-4-carboxamide

SMILES

CCCCNC(c1c(C)n(-c2cc3c(-c(cc4)ccc4Br)onc3cc2)nn1)=O

InChI

InChI=1S/C21H20BrN5O2/c1-3-4-11-23-21(28)19-13(2)27(26-24-19)16-9-10-18-17(12-16)20(29-25-18)14-5-7-15(22)8-6-14/h5-10,12H,3-4,11H2,1-2H3,(H,23,28)

InChI Key

PCLGAOZGUGUOGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09983557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.946

Distribution Coefficient, logD

4.946

Water Solubility, LogSw

-4.70

Polar Surface Area

73.091

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with D443-2045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D443-2045?
Check Price and Availability of D443-2045, 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 D443-2045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D443-2045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D443-2045
  • 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 D443-2045 available by request