6835-5303 Screening compound: methyl 4-[9-bromo-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

6835-5303 Screening compound: methyl 4-[9-bromo-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
6835-5303 Screening compound: methyl 4-[9-bromo-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6835-5303
methyl 4-[9-bromo-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

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

6835-5303

Molecular Formula

C22H17BrN2O4 (C22 H17 BrN2 O4)

Compound Name

methyl 4-[9-bromo-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

IUPAC name

methyl 4-[12-bromo-4-(furan-2-yl)-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraen-7-yl]benzoate

SMILES

COC(c1ccc(C(N(C2C3)N=C3c3ccco3)Oc(cc3)c2cc3Br)cc1)=O

InChI

InChI=1S/C22H17BrN2O4/c1-27-22(26)14-6-4-13(5-7-14)21-25-18(12-17(24-25)20-3-2-10-28-20)16-11-15(23)8-9-19(16)29-21/h2-11,18,21H,12H2,1H3

InChI Key

JEJXVHISISWCOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03678248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.252

Distribution Coefficient, logD

5.252

Water Solubility, LogSw

-5.26

Polar Surface Area

51.798

Acid Dissociation Constant (pKa)

16.95

Base Dissociation Constant (pKb)

1.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.20

6835-5303 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 6835-5303 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6835-5303?
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What is the minimum amount of 6835-5303 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6835-5303
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6835-5303
  • 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 6835-5303 available by request