4130-5008 Screening compound: methyl 3-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-5-nitrobenzoate

4130-5008 Screening compound: methyl 3-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-5-nitrobenzoate
4130-5008 Screening compound: methyl 3-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-5-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4130-5008
methyl 3-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-5-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

4130-5008

Molecular Formula

C18H16N2O7 (C18 H16 N2 O7)

Compound Name

methyl 3-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-5-nitrobenzoate

IUPAC name

methyl 3-{[2-(ethoxycarbonyl)phenyl]carbamoyl}-5-nitrobenzoate

SMILES

CCOC(c(cccc1)c1NC(c1cc([N+]([O-])=O)cc(C(OC)=O)c1)=O)=O

InChI

InChI=1S/C18H16N2O7/c1-3-27-18(23)14-6-4-5-7-15(14)19-16(21)11-8-12(17(22)26-2)10-13(9-11)20(24)25/h4-10H,3H2,1-2H3,(H,19,21)

InChI Key

KEUXLTCDNYXNEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01197018

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.33

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.604

Distribution Coefficient, logD

1.943

Water Solubility, LogSw

-3.87

Polar Surface Area

97.941

Acid Dissociation Constant (pKa)

5.75

Base Dissociation Constant (pKb)

-6.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4130-5008 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 4130-5008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4130-5008?
Check Price and Availability of 4130-5008, 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 4130-5008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4130-5008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4130-5008
  • 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 4130-5008 available by request