2154-0449 Screening compound: 2-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide

2154-0449 Screening compound: 2-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
2154-0449 Screening compound: 2-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2154-0449
2-chloro-N-[2-(3-iodophenyl)-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

2154-0449

Molecular Formula

C20H11ClIN3O4 (C20 H11 ClIN3 O4)

Compound Name

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

IUPAC name

2-chloro-N-[2-(3-iodophenyl)-13-benzoxazol-5-yl]-5-nitrobenzamide

SMILES

[O-][N+](c(cc1)cc(C(Nc(cc2)cc3c2oc(-c2cccc(I)c2)n3)=O)c1Cl)=O

InChI

InChI=1S/C20H11ClIN3O4/c21-16-6-5-14(25(27)28)10-15(16)19(26)23-13-4-7-18-17(9-13)24-20(29-18)11-2-1-3-12(22)8-11/h1-10H,(H,23,26)

InChI Key

YZOBMRMEGFSHNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01931353

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.68

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

6.050

Distribution Coefficient, logD

5.925

Water Solubility, LogSw

-6.31

Polar Surface Area

73.521

Acid Dissociation Constant (pKa)

7.88

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

2154-0449 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2154-0449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2154-0449?
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What is the minimum amount of 2154-0449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2154-0449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2154-0449
  • 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 2154-0449 available by request