3553-1949 Screening compound: 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-nitrobenzamide

3553-1949 Screening compound: 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-nitrobenzamide
3553-1949 Screening compound: 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3553-1949
4-ethoxy-N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-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

3553-1949

Molecular Formula

C23H21N5O5 (C23 H21 N5 O5)

Compound Name

4-ethoxy-N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-nitrobenzamide

IUPAC name

4-ethoxy-N-[2-(4-methoxyphenyl)-6-methyl-2H-123-benzotriazol-5-yl]-3-nitrobenzamide

SMILES

CCOc(ccc(C(Nc1cc2nn(-c(cc3)ccc3OC)nc2cc1C)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C23H21N5O5/c1-4-33-22-10-5-15(12-21(22)28(30)31)23(29)24-18-13-20-19(11-14(18)2)25-27(26-20)16-6-8-17(32-3)9-7-16/h5-13H,4H2,1-3H3,(H,24,29)

InChI Key

BZRQVCTWACQFEE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02218095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.122

Distribution Coefficient, logD

3.973

Water Solubility, LogSw

-4.36

Polar Surface Area

94.501

Acid Dissociation Constant (pKa)

7.79

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

3553-1949 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 3553-1949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3553-1949?
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What is the minimum amount of 3553-1949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3553-1949
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3553-1949
  • 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 3553-1949 available by request