4111-0030 Screening compound: 5-(1,3-benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

4111-0030 Screening compound: 5-(1,3-benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
4111-0030 Screening compound: 5-(1,3-benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4111-0030
5-(1,3-benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

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

4111-0030

Molecular Formula

C23H18N2O3 (C23 H18 N2 O3)

Compound Name

5-(1,3-benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

IUPAC name

7-(2H-13-benzodioxol-5-yl)-4-phenyl-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraene

SMILES

C(C12)C(c3ccccc3)=NN1C(c(cc1)cc3c1OCO3)Oc1c2cccc1

InChI

InChI=1S/C23H18N2O3/c1-2-6-15(7-3-1)18-13-19-17-8-4-5-9-20(17)28-23(25(19)24-18)16-10-11-21-22(12-16)27-14-26-21/h1-12,19,23H,13-14H2

InChI Key

LMMKBNXBWCWDKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00488873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.116

Distribution Coefficient, logD

5.116

Water Solubility, LogSw

-5.52

Polar Surface Area

39.161

Acid Dissociation Constant (pKa)

17.24

Base Dissociation Constant (pKb)

2.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.40

4111-0030 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4111-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4111-0030?
Check Price and Availability of 4111-0030, 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 4111-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4111-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4111-0030
  • 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 4111-0030 available by request