2202-0895 Screening compound: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-methyl-4-nitrobenzoate

2202-0895 Screening compound: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-methyl-4-nitrobenzoate
2202-0895 Screening compound: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-methyl-4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2202-0895
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-methyl-4-nitrobenzoate

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

2202-0895

Molecular Formula

C21H16N4O4 (C21 H16 N4 O4)

Compound Name

2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-methyl-4-nitrobenzoate

IUPAC name

2-(2H-123-benzotriazol-2-yl)-4-methylphenyl 3-methyl-4-nitrobenzoate

SMILES

Cc(cc1)cc(-n2nc(cccc3)c3n2)c1OC(c(cc1)cc(C)c1[N+]([O-])=O)=O

InChI

InChI=1S/C21H16N4O4/c1-13-7-10-20(19(11-13)24-22-16-5-3-4-6-17(16)23-24)29-21(26)15-8-9-18(25(27)28)14(2)12-15/h3-12H,1-2H3

InChI Key

JGDQQPPWAAPBNB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01360281

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.210

Distribution Coefficient, logD

5.210

Water Solubility, LogSw

-5.13

Polar Surface Area

77.517

Acid Dissociation Constant (pKa)

27.89

Base Dissociation Constant (pKb)

-1.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

2202-0895 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 2202-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2202-0895?
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What is the minimum amount of 2202-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2202-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2202-0895
  • 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 2202-0895 available by request