8017-9537 Screening compound: ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

8017-9537 Screening compound: ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
8017-9537 Screening compound: ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9537
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-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

8017-9537

Molecular Formula

C22H20N4O6 (C22 H20 N4 O6)

Compound Name

ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

IUPAC name

ethyl 4-[1-methyl-4-(3-nitrophenyl)-25-dioxo-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidin-6-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(CC(N1C)=C2C(c3cccc([N+]([O-])=O)c3)NC1=O)C2=O)=O

InChI

InChI=1S/C22H20N4O6/c1-3-32-21(28)13-7-9-15(10-8-13)25-12-17-18(20(25)27)19(23-22(29)24(17)2)14-5-4-6-16(11-14)26(30)31/h4-11,19H,3,12H2,1-2H3,(H,23,29)/t19-/m1/s1

InChI Key

XGCRLIAJSHQLIA-LJQANCHMSA-N

MDL Number (MFCD)

MFCD06619448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.968

Distribution Coefficient, logD

1.793

Water Solubility, LogSw

-3.36

Polar Surface Area

98.192

Acid Dissociation Constant (pKa)

6.26

Base Dissociation Constant (pKb)

-4.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

8017-9537 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-9537 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-9537?
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What is the minimum amount of 8017-9537 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9537
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9537
  • 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 8017-9537 available by request