4036-0056 Screening compound: 2-[4-(allyloxy)phenyl]-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

4036-0056 Screening compound: 2-[4-(allyloxy)phenyl]-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane
4036-0056 Screening compound: 2-[4-(allyloxy)phenyl]-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane alternative view

Chemical Structure Depiction of ChemDiv screening compound 4036-0056
2-[4-(allyloxy)phenyl]-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

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

4036-0056

Molecular Formula

C19H24N4O5 (C19 H24 N4 O5)

Compound Name

2-[4-(allyloxy)phenyl]-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

IUPAC name

66-dimethyl-57-dinitro-2-[4-(prop-2-en-1-yloxy)phenyl]-13-diazatricyclo[3.3.1.1^{37}]decane

SMILES

CC(C)(C(C1)(CN(C2)C(c(cc3)ccc3OCC=C)N1C1)[N+]([O-])=O)C12[N+]([O-])=O

InChI

InChI=1S/C19H24N4O5/c1-4-9-28-15-7-5-14(6-8-15)16-20-10-18(22(24)25)11-21(16)13-19(12-20,23(26)27)17(18,2)3/h4-8,16H,1,9-13H2,2-3H3

InChI Key

XNDZGSXFQBRREG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02764226

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.984

Distribution Coefficient, logD

2.984

Water Solubility, LogSw

-3.21

Polar Surface Area

79.200

Acid Dissociation Constant (pKa)

28.57

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.90

4036-0056 in Drug Discovery

Included in Screening Libraries

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 4036-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4036-0056?
Check Price and Availability of 4036-0056, 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 4036-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4036-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4036-0056
  • 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 4036-0056 available by request