2082-0521 Screening compound: butyl 2-chloro-5-{5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate

2082-0521 Screening compound: butyl 2-chloro-5-{5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate
2082-0521 Screening compound: butyl 2-chloro-5-{5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2082-0521
butyl 2-chloro-5-{5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}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

2082-0521

Molecular Formula

C22H21ClN2O6 (C22 H21 ClN2 O6)

Compound Name

butyl 2-chloro-5-{5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoate

IUPAC name

butyl 2-chloro-5-{5-[(13-dimethyl-246-trioxo-13-diazinan-5-ylidene)methyl]furan-2-yl}benzoate

SMILES

CCCCOC(c(cc(cc1)-c2ccc(C=C(C(N(C)C(N3C)=O)=O)C3=O)o2)c1Cl)=O

InChI

InChI=1S/C22H21ClN2O6/c1-4-5-10-30-21(28)15-11-13(6-8-17(15)23)18-9-7-14(31-18)12-16-19(26)24(2)22(29)25(3)20(16)27/h6-9,11-12H,4-5,10H2,1-3H3

InChI Key

FDPSCDLGUJBQOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01158711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.87

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.016

Distribution Coefficient, logD

5.016

Water Solubility, LogSw

-5.10

Polar Surface Area

73.743

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

-7.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

2082-0521 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 2082-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2082-0521?
Check Price and Availability of 2082-0521, 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 2082-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2082-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2082-0521
  • 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 2082-0521 available by request