3553-1953 Screening compound: N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-methyl-4-nitrobenzamide

3553-1953 Screening compound: N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-methyl-4-nitrobenzamide
3553-1953 Screening compound: N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-methyl-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3553-1953
N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-methyl-4-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

3553-1953

Molecular Formula

C22H19N5O4 (C22 H19 N5 O4)

Compound Name

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

IUPAC name

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

SMILES

Cc1cc2nn(-c(cc3)ccc3OC)nc2cc1NC(c(cc1)cc(C)c1[N+]([O-])=O)=O

InChI

InChI=1S/C22H19N5O4/c1-13-11-19-20(25-26(24-19)16-5-7-17(31-3)8-6-16)12-18(13)23-22(28)15-4-9-21(27(29)30)14(2)10-15/h4-12H,1-3H3,(H,23,28)

InChI Key

CHXLNNCHQPUGAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02615026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.578

Distribution Coefficient, logD

4.462

Water Solubility, LogSw

-4.53

Polar Surface Area

87.290

Acid Dissociation Constant (pKa)

7.91

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

3553-1953 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 3553-1953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3553-1953?
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What is the minimum amount of 3553-1953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3553-1953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3553-1953
  • 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 3553-1953 available by request