8004-3468 Screening compound: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]carbamate

8004-3468 Screening compound: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]carbamate
8004-3468 Screening compound: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3468
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]carbamate

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

8004-3468

Molecular Formula

C13H19N3O6S3 (C13 H19 N3 O6 S3)

Compound Name

(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]carbamate

IUPAC name

(22-dimethyl-5-nitro-13-dioxan-5-yl)methyl N-[35-bis(methylsulfanyl)-12-thiazol-4-yl]carbamate

SMILES

CC(C)(OC1)OCC1(COC(Nc1c(SC)snc1SC)=O)[N+]([O-])=O

InChI

InChI=1S/C13H19N3O6S3/c1-12(2)21-6-13(7-22-12,16(18)19)5-20-11(17)14-8-9(23-3)15-25-10(8)24-4/h5-7H2,1-4H3,(H,14,17)

InChI Key

LMPMALDYUPUOPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00745499

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.106

Distribution Coefficient, logD

3.105

Water Solubility, LogSw

-3.22

Polar Surface Area

90.357

Acid Dissociation Constant (pKa)

9.93

Base Dissociation Constant (pKb)

-2.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

69.20

8004-3468 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8004-3468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3468?
Check Price and Availability of 8004-3468, 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 8004-3468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3468
  • 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 8004-3468 available by request