3168-0369 Screening compound: 4-[2-(4-bromophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl 4-bromobenzoate

3168-0369 Screening compound: 4-[2-(4-bromophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl 4-bromobenzoate
3168-0369 Screening compound: 4-[2-(4-bromophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3168-0369
4-[2-(4-bromophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl 4-bromobenzoate

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

3168-0369

Molecular Formula

C29H20Br2N2O3 (C29 H20 Br2 N2 O3)

Compound Name

4-[2-(4-bromophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl 4-bromobenzoate

IUPAC name

4-[4-(4-bromophenyl)-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraen-7-yl]phenyl 4-bromobenzoate

SMILES

O=C(c(cc1)ccc1Br)Oc1ccc(C(N(C2C3)N=C3c(cc3)ccc3Br)Oc3c2cccc3)cc1

InChI

InChI=1S/C29H20Br2N2O3/c30-21-11-5-18(6-12-21)25-17-26-24-3-1-2-4-27(24)36-28(33(26)32-25)19-9-15-23(16-10-19)35-29(34)20-7-13-22(31)14-8-20/h1-16,26,28H,17H2

InChI Key

NLHVIZWNUMCLDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06643266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

604.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

8.058

Distribution Coefficient, logD

8.058

Water Solubility, LogSw

-6.29

Polar Surface Area

42.424

Acid Dissociation Constant (pKa)

17.24

Base Dissociation Constant (pKb)

2.59

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

10.30

References: we are preparing a list of scientific research reports with 3168-0369 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3168-0369?
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What is the minimum amount of 3168-0369 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3168-0369
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3168-0369
  • 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 3168-0369 available by request