8009-6294 Screening compound: 6-bromo-3',5'-di-tert-butyl-2-(4-nitrophenyl)-2,4-dihydrospiro[1,4-benzoxazine-3,1'-cyclohexane]-2',5'-dien-4'-one

8009-6294 Screening compound: 6-bromo-3',5'-di-tert-butyl-2-(4-nitrophenyl)-2,4-dihydrospiro[1,4-benzoxazine-3,1'-cyclohexane]-2',5'-dien-4'-one
8009-6294 Screening compound: 6-bromo-3',5'-di-tert-butyl-2-(4-nitrophenyl)-2,4-dihydrospiro[1,4-benzoxazine-3,1'-cyclohexane]-2',5'-dien-4'-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-6294
6-bromo-3',5'-di-tert-butyl-2-(4-nitrophenyl)-2,4-dihydrospiro[1,4-benzoxazine-3,1'-cyclohexane]-2',5'-dien-4'-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

8009-6294

Molecular Formula

C27H29BrN2O4 (C27 H29 BrN2 O4)

Compound Name

6-bromo-3',5'-di-tert-butyl-2-(4-nitrophenyl)-2,4-dihydrospiro[1,4-benzoxazine-3,1'-cyclohexane]-2',5'-dien-4'-one

IUPAC name

6-bromo-3'5'-di-tert-butyl-2-(4-nitrophenyl)-24-dihydrospiro[14-benzoxazine-31'-cyclohexane]-2'5'-dien-4'-one

SMILES

CC(C)(C)C(C(C(C(C)(C)C)=C1)=O)=CC11Nc(cc(cc2)Br)c2OC1c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C27H29BrN2O4/c1-25(2,3)19-14-27(15-20(23(19)31)26(4,5)6)24(16-7-10-18(11-8-16)30(32)33)34-22-12-9-17(28)13-21(22)29-27/h7-15,24,29H,1-6H3/t24-/m0/s1

InChI Key

WNMOWXUNPHUDNW-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01819398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.410

Distribution Coefficient, logD

8.410

Water Solubility, LogSw

-5.79

Polar Surface Area

66.253

Acid Dissociation Constant (pKa)

13.58

Base Dissociation Constant (pKb)

-1.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

8009-6294 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8009-6294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-6294?
Check Price and Availability of 8009-6294, 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 8009-6294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-6294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-6294
  • 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 8009-6294 available by request