D178-0014 Screening compound: N-{4-[(4-bromophenyl)carbamoyl]phenyl}-3,4-dihydro-1H-2-benzopyran-1-carboxamide

D178-0014 Screening compound: N-{4-[(4-bromophenyl)carbamoyl]phenyl}-3,4-dihydro-1H-2-benzopyran-1-carboxamide
D178-0014 Screening compound: N-{4-[(4-bromophenyl)carbamoyl]phenyl}-3,4-dihydro-1H-2-benzopyran-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D178-0014
N-{4-[(4-bromophenyl)carbamoyl]phenyl}-3,4-dihydro-1H-2-benzopyran-1-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

D178-0014

Molecular Formula

C23H19BrN2O3 (C23 H19 BrN2 O3)

Compound Name

N-{4-[(4-bromophenyl)carbamoyl]phenyl}-3,4-dihydro-1H-2-benzopyran-1-carboxamide

IUPAC name

N-{4-[(4-bromophenyl)carbamoyl]phenyl}-34-dihydro-1H-2-benzopyran-1-carboxamide

SMILES

O=C(C1OCCc2c1cccc2)Nc(cc1)ccc1C(Nc(cc1)ccc1Br)=O

InChI

InChI=1S/C23H19BrN2O3/c24-17-7-11-19(12-8-17)25-22(27)16-5-9-18(10-6-16)26-23(28)21-20-4-2-1-3-15(20)13-14-29-21/h1-12,21H,13-14H2,(H,25,27)(H,26,28)/t21-/m1/s1

InChI Key

CZLGVCWJVOUTSS-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14813620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.608

Distribution Coefficient, logD

4.587

Water Solubility, LogSw

-4.65

Polar Surface Area

54.811

Acid Dissociation Constant (pKa)

8.71

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.00

D178-0014 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D178-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D178-0014?
Check Price and Availability of D178-0014, 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 D178-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D178-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D178-0014
  • 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 D178-0014 available by request