C090-0114 Screening compound: 3-(1-pyrrolidinyl)-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0114 Screening compound: 3-(1-pyrrolidinyl)-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0114 Screening compound: 3-(1-pyrrolidinyl)-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0114
3-(1-pyrrolidinyl)-5-(3,4,5-trimethoxyanilino)-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

C090-0114

Molecular Formula

C27H25N3O5 (C27 H25 N3 O5)

Compound Name

3-(1-pyrrolidinyl)-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

12-(pyrrolidin-1-yl)-10-[(345-trimethoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

COc1cc(Nc(cc(c2noc(-c3c4cccc3)c22)N3CCCC3)c2C4=O)cc(OC)c1OC

InChI

InChI=1S/C27H25N3O5/c1-32-20-12-15(13-21(33-2)27(20)34-3)28-18-14-19(30-10-6-7-11-30)24-23-22(18)25(31)16-8-4-5-9-17(16)26(23)35-29-24/h4-5,8-9,12-14,28H,6-7,10-11H2,1-3H3

InChI Key

QSIXGLHXRUZQOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.729

Distribution Coefficient, logD

5.729

Water Solubility, LogSw

-5.77

Polar Surface Area

69.891

Acid Dissociation Constant (pKa)

16.81

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

References: we are preparing a list of scientific research reports with C090-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0114?
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What is the minimum amount of C090-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0114
  • 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 C090-0114 available by request