1140-0080 Screening compound: 4-methyl-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide

1140-0080 Screening compound: 4-methyl-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
1140-0080 Screening compound: 4-methyl-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1140-0080
4-methyl-N-[3-(5-methyl-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

1140-0080

Molecular Formula

C22H17N3O4 (C22 H17 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)cc2c1oc(-c1cccc(NC(c3cc([N+]([O-])=O)c(C)cc3)=O)c1)n2

InChI

InChI=1S/C22H17N3O4/c1-13-6-9-20-18(10-13)24-22(29-20)16-4-3-5-17(11-16)23-21(26)15-8-7-14(2)19(12-15)25(27)28/h3-12H,1-2H3,(H,23,26)

InChI Key

DUQZSRLBPPMIDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00702312

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.39

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

5.345

Distribution Coefficient, logD

5.345

Water Solubility, LogSw

-5.39

Polar Surface Area

73.220

Acid Dissociation Constant (pKa)

10.63

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

1140-0080 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1140-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1140-0080?
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What is the minimum amount of 1140-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1140-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1140-0080
  • 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 1140-0080 available by request