C090-0331 Screening compound: 5-(1,3-benzodioxol-5-ylamino)-3-[4-(2-fluorophenyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

C090-0331 Screening compound: 5-(1,3-benzodioxol-5-ylamino)-3-[4-(2-fluorophenyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one
C090-0331 Screening compound: 5-(1,3-benzodioxol-5-ylamino)-3-[4-(2-fluorophenyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0331
5-(1,3-benzodioxol-5-ylamino)-3-[4-(2-fluorophenyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

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

C090-0331

Molecular Formula

C31H23FN4O4 (C31 H23 FN4 O4)

Compound Name

5-(1,3-benzodioxol-5-ylamino)-3-[4-(2-fluorophenyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

10-[(2H-13-benzodioxol-5-yl)amino]-12-[4-(2-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

O=C(c(cccc1)c1-c1c2c(c(N(CC3)CCN3c(cccc3)c3F)c3)no1)c2c3Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C31H23FN4O4/c32-21-7-3-4-8-23(21)35-11-13-36(14-12-35)24-16-22(33-18-9-10-25-26(15-18)39-17-38-25)27-28-29(24)34-40-31(28)20-6-2-1-5-19(20)30(27)37/h1-10,15-16,33H,11-14,17H2

InChI Key

ZUTYEFBFSSLOSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.350

Distribution Coefficient, logD

7.350

Water Solubility, LogSw

-6.33

Polar Surface Area

66.622

Acid Dissociation Constant (pKa)

17.79

Base Dissociation Constant (pKb)

4.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

References: we are preparing a list of scientific research reports with C090-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0331?
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What is the minimum amount of C090-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0331
  • 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 C090-0331 available by request