0310-0100 Screening compound: methyl 6-oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylate

0310-0100 Screening compound: methyl 6-oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylate
0310-0100 Screening compound: methyl 6-oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0310-0100
methyl 6-oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylate

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

0310-0100

Molecular Formula

C16H9NO4 (C16 H9 NO4)

Compound Name

methyl 6-oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylate

IUPAC name

methyl 8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)2(7)3591113-heptaene-12-carboxylate

SMILES

COC(c(c1noc(-c2c3cccc2)c11)ccc1C3=O)=O

InChI

InChI=1S/C16H9NO4/c1-20-16(19)11-7-6-10-12-13(11)17-21-15(12)9-5-3-2-4-8(9)14(10)18/h2-7H,1H3

InChI Key

VTZHHJWRJNBRND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00602201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

279.25

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.426

Distribution Coefficient, logD

3.426

Water Solubility, LogSw

-4.31

Polar Surface Area

56.355

Acid Dissociation Constant (pKa)

33.39

Base Dissociation Constant (pKb)

-10.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

0310-0100 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
  • Pool

References: we are preparing a list of scientific research reports with 0310-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0310-0100?
Check Price and Availability of 0310-0100, 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 0310-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0310-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0310-0100
  • 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 0310-0100 available by request