4111-3968 Screening compound: 10-allyl-11-methyl-9-azatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene

4111-3968 Screening compound: 10-allyl-11-methyl-9-azatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene
4111-3968 Screening compound: 10-allyl-11-methyl-9-azatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene alternative view

Chemical Structure Depiction of ChemDiv screening compound 4111-3968
10-allyl-11-methyl-9-azatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene

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

4111-3968

Molecular Formula

C15H19N (C15 H19 N)

Compound Name

10-allyl-11-methyl-9-azatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene

IUPAC name

11-methyl-10-(prop-2-en-1-yl)-9-azatricyclo[6.2.2.0^{27}]dodeca-246-triene

SMILES

CC(CC1NC2CC=C)C2c2c1cccc2

InChI

InChI=1S/C15H19N/c1-3-6-13-15-10(2)9-14(16-13)11-7-4-5-8-12(11)15/h3-5,7-8,10,13-16H,1,6,9H2,2H3

InChI Key

WVEZEGUHXBTLMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02604479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

213.32

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

3.344

Distribution Coefficient, logD

1.332

Water Solubility, LogSw

-3.70

Polar Surface Area

12.943

Acid Dissociation Constant (pKa)

22.03

Base Dissociation Constant (pKb)

9.41

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

46.67

4111-3968 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 4111-3968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4111-3968?
Check Price and Availability of 4111-3968, 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 4111-3968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4111-3968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4111-3968
  • 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 4111-3968 available by request