8005-0029 Screening compound: methyl 2-[6-amino-5-cyano-4-(2,4-dichlorophenyl)-3-nitro-4H-pyran-2-yl]benzoate

8005-0029 Screening compound: methyl 2-[6-amino-5-cyano-4-(2,4-dichlorophenyl)-3-nitro-4H-pyran-2-yl]benzoate
8005-0029 Screening compound: methyl 2-[6-amino-5-cyano-4-(2,4-dichlorophenyl)-3-nitro-4H-pyran-2-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-0029
methyl 2-[6-amino-5-cyano-4-(2,4-dichlorophenyl)-3-nitro-4H-pyran-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

8005-0029

Molecular Formula

C20H13Cl2N3O5 (C20 H13 Cl2 N3 O5)

Compound Name

methyl 2-[6-amino-5-cyano-4-(2,4-dichlorophenyl)-3-nitro-4H-pyran-2-yl]benzoate

IUPAC name

methyl 2-[6-amino-5-cyano-4-(24-dichlorophenyl)-3-nitro-4H-pyran-2-yl]benzoate

SMILES

COC(c(cccc1)c1C(OC(N)=C(C1c(ccc(Cl)c2)c2Cl)C#N)=C1[N+]([O-])=O)=O

InChI

InChI=1S/C20H13Cl2N3O5/c1-29-20(26)12-5-3-2-4-11(12)18-17(25(27)28)16(14(9-23)19(24)30-18)13-7-6-10(21)8-15(13)22/h2-8,16H,24H2,1H3/t16-/m0/s1

InChI Key

OOLNSOJPMYUDHE-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00747055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.25

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.228

Distribution Coefficient, logD

4.228

Water Solubility, LogSw

-4.65

Polar Surface Area

100.847

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.00

8005-0029 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 8005-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-0029?
Check Price and Availability of 8005-0029, 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 8005-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-0029
  • 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 8005-0029 available by request