5121-1267 Screening compound: 2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(2-methoxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

5121-1267 Screening compound: 2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(2-methoxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione
5121-1267 Screening compound: 2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(2-methoxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5121-1267
2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(2-methoxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

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

5121-1267

Molecular Formula

C32H24N8O4 (C32 H24 N8 O4)

Compound Name

2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(2-methoxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

IUPAC name

25-bis(1H-123-benzotriazol-1-yl)-36-bis[(2-methoxyphenyl)amino]cyclohexa-25-diene-14-dione

SMILES

COc(cccc1)c1NC(C(C(n1nnc2c1cccc2)=C(C1=O)Nc(cccc2)c2OC)=O)=C1n1nnc2c1cccc2

InChI

InChI=1S/C32H24N8O4/c1-43-25-17-9-5-13-21(25)33-27-29(39-23-15-7-3-11-19(23)35-37-39)32(42)28(34-22-14-6-10-18-26(22)44-2)30(31(27)41)40-24-16-8-4-12-20(24)36-38-40/h3-18,33-34H,1-2H3

InChI Key

LPNQJJIKQFOABK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

584.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

5.090

Distribution Coefficient, logD

4.221

Water Solubility, LogSw

-4.98

Polar Surface Area

109.772

Acid Dissociation Constant (pKa)

6.59

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

5121-1267 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 5121-1267 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5121-1267?
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What is the minimum amount of 5121-1267 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5121-1267
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5121-1267
  • 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 5121-1267 available by request