1671-0013 Screening compound: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

1671-0013 Screening compound: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
1671-0013 Screening compound: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1671-0013
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

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

1671-0013

Molecular Formula

C26H35ClN2O4 (C26 H35 ClN2 O4)

Compound Name

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

IUPAC name

4-[24-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

SMILES

CCC(C)(C)c(cc1)cc(C(C)(C)CC)c1OCCCC(Nc(cc1)cc([N+]([O-])=O)c1Cl)=O

InChI

InChI=1S/C26H35ClN2O4/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)33-15-9-10-24(30)28-19-12-13-21(27)22(17-19)29(31)32/h11-14,16-17H,7-10,15H2,1-6H3,(H,28,30)

InChI Key

ZUAUHOGKVXHHOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00128795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.500

Distribution Coefficient, logD

7.422

Water Solubility, LogSw

-6.43

Polar Surface Area

63.701

Acid Dissociation Constant (pKa)

8.11

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

1671-0013 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1671-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1671-0013?
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What is the minimum amount of 1671-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1671-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1671-0013
  • 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 1671-0013 available by request