2081-1197 Screening compound: 4-chloro-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide

2081-1197 Screening compound: 4-chloro-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
2081-1197 Screening compound: 4-chloro-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2081-1197
4-chloro-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide

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

2081-1197

Molecular Formula

C22H16ClN3O4 (C22 H16 ClN3 O4)

Compound Name

4-chloro-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide

IUPAC name

4-chloro-N-[4-(5-ethyl-13-benzoxazol-2-yl)phenyl]-3-nitrobenzamide

SMILES

CCc(cc1)cc2c1oc(-c(cc1)ccc1NC(c(cc1)cc([N+]([O-])=O)c1Cl)=O)n2

InChI

InChI=1S/C22H16ClN3O4/c1-2-13-3-10-20-18(11-13)25-22(30-20)14-4-7-16(8-5-14)24-21(27)15-6-9-17(23)19(12-15)26(28)29/h3-12H,2H2,1H3,(H,24,27)

InChI Key

QERMWPOHDNZBEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01145825

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.84

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.419

Distribution Coefficient, logD

5.416

Water Solubility, LogSw

-6.02

Polar Surface Area

73.220

Acid Dissociation Constant (pKa)

9.57

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

2081-1197 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 2081-1197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2081-1197?
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What is the minimum amount of 2081-1197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2081-1197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2081-1197
  • 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 2081-1197 available by request