0627-0164 Screening compound: 3-methylbutyl 4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoate

0627-0164 Screening compound: 3-methylbutyl 4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoate
0627-0164 Screening compound: 3-methylbutyl 4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0627-0164
3-methylbutyl 4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)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

0627-0164

Molecular Formula

C20H18N2O6 (C20 H18 N2 O6)

Compound Name

3-methylbutyl 4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoate

IUPAC name

3-methylbutyl 4-(4-nitro-13-dioxo-23-dihydro-1H-isoindol-2-yl)benzoate

SMILES

CC(C)CCOC(c(cc1)ccc1N(C(c1cccc([N+]([O-])=O)c11)=O)C1=O)=O

InChI

InChI=1S/C20H18N2O6/c1-12(2)10-11-28-20(25)13-6-8-14(9-7-13)21-18(23)15-4-3-5-16(22(26)27)17(15)19(21)24/h3-9,12H,10-11H2,1-2H3

InChI Key

XCASRUDTFKBLPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00349573

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.37

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.482

Distribution Coefficient, logD

3.482

Water Solubility, LogSw

-4.03

Polar Surface Area

83.008

Acid Dissociation Constant (pKa)

25.95

Base Dissociation Constant (pKb)

-10.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

0627-0164 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 0627-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0627-0164?
Check Price and Availability of 0627-0164, 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 0627-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0627-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0627-0164
  • 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 0627-0164 available by request