4036-0047 Screening compound: 2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

4036-0047 Screening compound: 2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane
4036-0047 Screening compound: 2-(3,4-dimethoxyphenyl)-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 4036-0047
2-(3,4-dimethoxyphenyl)-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

4036-0047

Molecular Formula

C18H24N4O6 (C18 H24 N4 O6)

Compound Name

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

IUPAC name

2-(34-dimethoxyphenyl)-66-dimethyl-57-dinitro-13-diazatricyclo[3.3.1.1^{37}]decane

SMILES

CC(C)(C(C1)(CN(C2)C(c(cc3)cc(OC)c3OC)N1C1)[N+]([O-])=O)C12[N+]([O-])=O

InChI

InChI=1S/C18H24N4O6/c1-16(2)17(21(23)24)8-19-10-18(16,22(25)26)11-20(9-17)15(19)12-5-6-13(27-3)14(7-12)28-4/h5-7,15H,8-11H2,1-4H3

InChI Key

NPKUOPPJWIPKGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02764218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.41

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.083

Distribution Coefficient, logD

2.081

Water Solubility, LogSw

-2.52

Polar Surface Area

87.043

Acid Dissociation Constant (pKa)

28.57

Base Dissociation Constant (pKb)

5.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

4036-0047 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 4036-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4036-0047?
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What is the minimum amount of 4036-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4036-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4036-0047
  • 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 4036-0047 available by request