2595-1298 Screening compound: butyl 3-[3-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzoate

2595-1298 Screening compound: butyl 3-[3-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzoate
2595-1298 Screening compound: butyl 3-[3-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2595-1298
butyl 3-[3-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzoate

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

2595-1298

Molecular Formula

C22H21N3O7 (C22 H21 N3 O7)

Compound Name

butyl 3-[3-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]benzoate

IUPAC name

butyl 3-[3-(4-nitro-13-dioxo-23-dihydro-1H-isoindol-2-yl)propanamido]benzoate

SMILES

CCCCOC(c1cccc(NC(CCN(C(c2cccc([N+]([O-])=O)c22)=O)C2=O)=O)c1)=O

InChI

InChI=1S/C22H21N3O7/c1-2-3-12-32-22(29)14-6-4-7-15(13-14)23-18(26)10-11-24-20(27)16-8-5-9-17(25(30)31)19(16)21(24)28/h4-9,13H,2-3,10-12H2,1H3,(H,23,26)

InChI Key

OIVXCNDEYDKXKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02331634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.42

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.118

Distribution Coefficient, logD

3.118

Water Solubility, LogSw

-3.70

Polar Surface Area

106.747

Acid Dissociation Constant (pKa)

11.61

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

2595-1298 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 2595-1298 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2595-1298?
Check Price and Availability of 2595-1298, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2595-1298 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2595-1298
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2595-1298
  • 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 2595-1298 available by request