C094-0222 Screening compound: N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-methylpropanamide

C094-0222 Screening compound: N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-methylpropanamide
C094-0222 Screening compound: N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-methylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C094-0222
N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-methylpropanamide

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

C094-0222

Molecular Formula

C34H42N2O5 (C34 H42 N2 O5)

Compound Name

N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-methylpropanamide

IUPAC name

N-{[(2H-13-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}-3-(35-di-tert-butyl-4-hydroxyphenyl)-N-methylpropanamide

SMILES

CC(C)(C)c1cc(CCC(N(C)C(C(Nc(cc2)cc3c2OCO3)=O)c2ccc(C)cc2)=O)cc(C(C)(C)C)c1O

InChI

InChI=1S/C34H42N2O5/c1-21-9-12-23(13-10-21)30(32(39)35-24-14-15-27-28(19-24)41-20-40-27)36(8)29(37)16-11-22-17-25(33(2,3)4)31(38)26(18-22)34(5,6)7/h9-10,12-15,17-19,30,38H,11,16,20H2,1-8H3,(H,35,39)/t30-/m1/s1

InChI Key

FOHJFLKMOCJBRP-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD03449745

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.72

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.000

Distribution Coefficient, logD

7.000

Water Solubility, LogSw

-5.54

Polar Surface Area

70.339

Acid Dissociation Constant (pKa)

10.37

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

C094-0222 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C094-0222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C094-0222?
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What is the minimum amount of C094-0222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C094-0222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C094-0222
  • 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 C094-0222 available by request