2154-0455 Screening compound: 2-chloro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide

2154-0455 Screening compound: 2-chloro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
2154-0455 Screening compound: 2-chloro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2154-0455
2-chloro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-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

2154-0455

Molecular Formula

C21H14ClN3O4 (C21 H14 ClN3 O4)

Compound Name

2-chloro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide

IUPAC name

2-chloro-N-[2-(2-methylphenyl)-13-benzoxazol-5-yl]-5-nitrobenzamide

SMILES

Cc(cccc1)c1-c1nc(cc(cc2)NC(c(cc(cc3)[N+]([O-])=O)c3Cl)=O)c2o1

InChI

InChI=1S/C21H14ClN3O4/c1-12-4-2-3-5-15(12)21-24-18-10-13(6-9-19(18)29-21)23-20(26)16-11-14(25(27)28)7-8-17(16)22/h2-11H,1H3,(H,23,26)

InChI Key

IDWYUAHXLFZWBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01931355

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.81

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.245

Distribution Coefficient, logD

5.120

Water Solubility, LogSw

-5.66

Polar Surface Area

73.521

Acid Dissociation Constant (pKa)

7.88

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

2154-0455 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 2154-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2154-0455?
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What is the minimum amount of 2154-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2154-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2154-0455
  • 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 2154-0455 available by request