C793-0045 Screening compound: methyl 4-({1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl}methyl)benzoate

C793-0045 Screening compound: methyl 4-({1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl}methyl)benzoate
C793-0045 Screening compound: methyl 4-({1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl}methyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C793-0045
methyl 4-({1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl}methyl)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

C793-0045

Molecular Formula

C16H18N2O4 (C16 H18 N2 O4)

Compound Name

methyl 4-({1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl}methyl)benzoate

IUPAC name

methyl 4-({14-dioxo-octahydropyrrolo[12-a]pyrazin-2-yl}methyl)benzoate

SMILES

COC(c1ccc(CN(CC(N2C3CCC2)=O)C3=O)cc1)=O

InChI

InChI=1S/C16H18N2O4/c1-22-16(21)12-6-4-11(5-7-12)9-17-10-14(19)18-8-2-3-13(18)15(17)20/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1

InChI Key

XOEYYLAHOHHSIE-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14280391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.640

Distribution Coefficient, logD

0.640

Water Solubility, LogSw

-1.49

Polar Surface Area

54.843

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

-3.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.80

C793-0045 in Drug Discovery

Included in Screening Libraries

Macl-GPIb alpha Interaction Library (22969 compounds)

SmartTM Library (51161 compounds)

Soluble Diversity Library (15920 compounds)

Targeted Diversity Library (40567 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C793-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C793-0045?
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What is the minimum amount of C793-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C793-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C793-0045
  • 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 C793-0045 available by request