6131-0156 Screening compound: ethyl 4-{[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]amino}benzoate

6131-0156 Screening compound: ethyl 4-{[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]amino}benzoate
6131-0156 Screening compound: ethyl 4-{[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6131-0156
ethyl 4-{[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]amino}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

6131-0156

Molecular Formula

C18H19ClN2O4 (C18 H19 ClN2 O4)

Compound Name

ethyl 4-{[(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]amino}benzoate

IUPAC name

ethyl 4-{[(5-chloro-13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)methyl]amino}benzoate

SMILES

CCOC(c(cc1)ccc1NCN(C(C1C2CC(Cl)=CC1)=O)C2=O)=O

InChI

InChI=1S/C18H19ClN2O4/c1-2-25-18(24)11-3-6-13(7-4-11)20-10-21-16(22)14-8-5-12(19)9-15(14)17(21)23/h3-7,14-15,20H,2,8-10H2,1H3

InChI Key

NKRDJWTYIRUYPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711206

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.81

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.234

Distribution Coefficient, logD

3.234

Water Solubility, LogSw

-3.66

Polar Surface Area

61.597

Acid Dissociation Constant (pKa)

16.36

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.90

6131-0156 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 6131-0156 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6131-0156?
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What is the minimum amount of 6131-0156 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6131-0156
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6131-0156
  • 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 6131-0156 available by request