8005-8078 Screening compound: dimethyl 2-bromo-2-(2-nitro-1-phenylethyl)malonate

8005-8078 Screening compound: dimethyl 2-bromo-2-(2-nitro-1-phenylethyl)malonate
8005-8078 Screening compound: dimethyl 2-bromo-2-(2-nitro-1-phenylethyl)malonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-8078
dimethyl 2-bromo-2-(2-nitro-1-phenylethyl)malonate

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

8005-8078

Molecular Formula

C13H14BrNO6 (C13 H14 BrNO6)

Compound Name

dimethyl 2-bromo-2-(2-nitro-1-phenylethyl)malonate

IUPAC name

13-dimethyl 2-bromo-2-(2-nitro-1-phenylethyl)propanedioate

SMILES

COC(C(C(C[N+]([O-])=O)c1ccccc1)(C(OC)=O)Br)=O

InChI

InChI=1S/C13H14BrNO6/c1-20-11(16)13(14,12(17)21-2)10(8-15(18)19)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m1/s1

InChI Key

JCIAXZIDRYKZPV-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD00822553

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.16

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.462

Distribution Coefficient, logD

0.190

Water Solubility, LogSw

-2.40

Polar Surface Area

80.234

Acid Dissociation Constant (pKa)

5.13

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

8005-8078 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8005-8078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-8078?
Check Price and Availability of 8005-8078, 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 8005-8078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-8078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-8078
  • 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 8005-8078 available by request