3158-0596 Screening compound: N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide

3158-0596 Screening compound: N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide
3158-0596 Screening compound: N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3158-0596
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide

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

3158-0596

Molecular Formula

C22H19N5O5 (C22 H19 N5 O5)

Compound Name

N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide

IUPAC name

N-[2-(4-ethoxyphenyl)-2H-123-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide

SMILES

CCOc(cc1)ccc1-n1nc(cc(cc2)NC(COc(cc3)ccc3[N+]([O-])=O)=O)c2n1

InChI

InChI=1S/C22H19N5O5/c1-2-31-18-8-4-16(5-9-18)26-24-20-12-3-15(13-21(20)25-26)23-22(28)14-32-19-10-6-17(7-11-19)27(29)30/h3-13H,2,14H2,1H3,(H,23,28)

InChI Key

VMWPOBDRABYZHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02641747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.624

Distribution Coefficient, logD

4.624

Water Solubility, LogSw

-4.41

Polar Surface Area

95.155

Acid Dissociation Constant (pKa)

10.32

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

3158-0596 in Drug Discovery

Included in Screening Libraries

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 3158-0596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3158-0596?
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What is the minimum amount of 3158-0596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3158-0596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3158-0596
  • 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 3158-0596 available by request