4649-0052 Screening compound: 2-[7-(2-hydroxyethyl)-9,9-dimethyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethan-1-ol

4649-0052 Screening compound: 2-[7-(2-hydroxyethyl)-9,9-dimethyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethan-1-ol
4649-0052 Screening compound: 2-[7-(2-hydroxyethyl)-9,9-dimethyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4649-0052
2-[7-(2-hydroxyethyl)-9,9-dimethyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethan-1-ol

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

4649-0052

Molecular Formula

C13H24N4O6 (C13 H24 N4 O6)

Compound Name

2-[7-(2-hydroxyethyl)-9,9-dimethyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethan-1-ol

IUPAC name

2-[7-(2-hydroxyethyl)-99-dimethyl-15-dinitro-37-diazabicyclo[3.3.1]nonan-3-yl]ethan-1-ol

SMILES

CC(C)(C(CN(CCO)C1)(CN(CCO)C2)[N+]([O-])=O)C12[N+]([O-])=O

InChI

InChI=1S/C13H24N4O6/c1-11(2)12(16(20)21)7-14(3-5-18)8-13(11,17(22)23)10-15(9-12)4-6-19/h18-19H,3-10H2,1-2H3

InChI Key

LWXSZFCFSJDMNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00400886

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.36

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.000

Distribution Coefficient, logD

-0.000

Water Solubility, LogSw

-0.22

Polar Surface Area

105.988

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

4.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

100.00

4649-0052 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 4649-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4649-0052?
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What is the minimum amount of 4649-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4649-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4649-0052
  • 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 4649-0052 available by request