C090-0036 Screening compound: ethyl 4-{5-[4-(methoxycarbonyl)anilino]-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate

C090-0036 Screening compound: ethyl 4-{5-[4-(methoxycarbonyl)anilino]-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate
C090-0036 Screening compound: ethyl 4-{5-[4-(methoxycarbonyl)anilino]-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0036
ethyl 4-{5-[4-(methoxycarbonyl)anilino]-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate

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

C090-0036

Molecular Formula

C29H26N4O6 (C29 H26 N4 O6)

Compound Name

ethyl 4-{5-[4-(methoxycarbonyl)anilino]-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-(10-{[4-(methoxycarbonyl)phenyl]amino}-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-12-yl)piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1c(c1noc(-c2c3cccc2)c11)cc(Nc(cc2)ccc2C(OC)=O)c1C3=O)=O

InChI

InChI=1S/C29H26N4O6/c1-3-38-29(36)33-14-12-32(13-15-33)22-16-21(30-18-10-8-17(9-11-18)28(35)37-2)23-24-25(22)31-39-27(24)20-7-5-4-6-19(20)26(23)34/h4-11,16,30H,3,12-15H2,1-2H3

InChI Key

KYRQQQRNGTYLLR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718560

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.332

Distribution Coefficient, logD

6.332

Water Solubility, LogSw

-5.88

Polar Surface Area

90.501

Acid Dissociation Constant (pKa)

17.41

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

References: we are preparing a list of scientific research reports with C090-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0036?
Check Price and Availability of C090-0036, 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 C090-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0036
  • 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 C090-0036 available by request