8012-9077 Screening compound: 2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl 3,4,5-trimethoxybenzoate

8012-9077 Screening compound: 2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl 3,4,5-trimethoxybenzoate
8012-9077 Screening compound: 2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl 3,4,5-trimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9077
2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl 3,4,5-trimethoxybenzoate

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

8012-9077

Molecular Formula

C21H22Cl2N2O9 (C21 H22 Cl2 N2 O9)

Compound Name

2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl 3,4,5-trimethoxybenzoate

IUPAC name

2-(22-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl 345-trimethoxybenzoate

SMILES

COc1cc(C(OCC(C(c(cc2)ccc2[N+]([O-])=O)O)NC(C(Cl)Cl)=O)=O)cc(OC)c1OC

InChI

InChI=1S/C21H22Cl2N2O9/c1-31-15-8-12(9-16(32-2)18(15)33-3)21(28)34-10-14(24-20(27)19(22)23)17(26)11-4-6-13(7-5-11)25(29)30/h4-9,14,17,19,26H,10H2,1-3H3,(H,24,27)

InChI Key

ZYWOLDMXWZUVKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00327889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.32

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.617

Distribution Coefficient, logD

2.617

Water Solubility, LogSw

-3.18

Polar Surface Area

117.455

Acid Dissociation Constant (pKa)

11.66

Base Dissociation Constant (pKb)

-4.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 8012-9077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9077?
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What is the minimum amount of 8012-9077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9077
  • 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 8012-9077 available by request