8012-0191 Screening compound: 4-{2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl}-2-ethoxy-6-nitrophenyl morpholine-4-carboxylate

8012-0191 Screening compound: 4-{2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl}-2-ethoxy-6-nitrophenyl morpholine-4-carboxylate
8012-0191 Screening compound: 4-{2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl}-2-ethoxy-6-nitrophenyl morpholine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0191
4-{2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl}-2-ethoxy-6-nitrophenyl morpholine-4-carboxylate

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

8012-0191

Molecular Formula

C26H22N4O9 (C26 H22 N4 O9)

Compound Name

4-{2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl}-2-ethoxy-6-nitrophenyl morpholine-4-carboxylate

IUPAC name

4-{2-amino-3-cyano-5-oxo-4H5H-pyrano[32-c]chromen-4-yl}-2-ethoxy-6-nitrophenyl morpholine-4-carboxylate

SMILES

CCOc1cc(C2C(C#N)=C(N)OC(c(cccc3)c3O3)=C2C3=O)cc([N+]([O-])=O)c1OC(N1CCOCC1)=O

InChI

InChI=1S/C26H22N4O9/c1-2-36-19-12-14(11-17(30(33)34)23(19)39-26(32)29-7-9-35-10-8-29)20-16(13-27)24(28)38-22-15-5-3-4-6-18(15)37-25(31)21(20)22/h3-6,11-12,20H,2,7-10,28H2,1H3/t20-/m1/s1

InChI Key

WDGMRCXCIQOZTK-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD03035547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.48

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

2.226

Distribution Coefficient, logD

2.226

Water Solubility, LogSw

-3.17

Polar Surface Area

138.669

Acid Dissociation Constant (pKa)

15.48

Base Dissociation Constant (pKb)

0.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

8012-0191 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 8012-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0191?
Check Price and Availability of 8012-0191, 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 8012-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0191
  • 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 8012-0191 available by request