1111-1005 Screening compound: propan-2-yl 2-(4-amino-3-nitrobenzoyl)benzoate

1111-1005 Screening compound: propan-2-yl 2-(4-amino-3-nitrobenzoyl)benzoate
1111-1005 Screening compound: propan-2-yl 2-(4-amino-3-nitrobenzoyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1111-1005
propan-2-yl 2-(4-amino-3-nitrobenzoyl)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

1111-1005

Molecular Formula

C17H16N2O5 (C17 H16 N2 O5)

Compound Name

propan-2-yl 2-(4-amino-3-nitrobenzoyl)benzoate

IUPAC name

propan-2-yl 2-(4-amino-3-nitrobenzoyl)benzoate

SMILES

CC(C)OC(c(cccc1)c1C(c(cc1)cc([N+]([O-])=O)c1N)=O)=O

InChI

InChI=1S/C17H16N2O5/c1-10(2)24-17(21)13-6-4-3-5-12(13)16(20)11-7-8-14(18)15(9-11)19(22)23/h3-10H,18H2,1-2H3

InChI Key

WWLNITKFPXGJAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00388361

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.32

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.263

Distribution Coefficient, logD

3.263

Water Solubility, LogSw

-4.07

Polar Surface Area

87.315

Acid Dissociation Constant (pKa)

16.64

Base Dissociation Constant (pKb)

-2.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

1111-1005 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 1111-1005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1111-1005?
Check Price and Availability of 1111-1005, 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 1111-1005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1111-1005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1111-1005
  • 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 1111-1005 available by request