6114-0276 Screening compound: 2-amino-4-(cyclohex-2-en-1-yl)-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

6114-0276 Screening compound: 2-amino-4-(cyclohex-2-en-1-yl)-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
6114-0276 Screening compound: 2-amino-4-(cyclohex-2-en-1-yl)-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 6114-0276
2-amino-4-(cyclohex-2-en-1-yl)-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

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

6114-0276

Molecular Formula

C19H20N4 (C19 H20 N4)

Compound Name

2-amino-4-(cyclohex-2-en-1-yl)-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

IUPAC name

2-amino-4-(cyclohex-2-en-1-yl)-344a567-hexahydronaphthalene-133-tricarbonitrile

SMILES

NC(C(C(C1C=CCCC1)C1C2=CCCC1)(C#N)C#N)=C2C#N

InChI

InChI=1S/C19H20N4/c20-10-16-14-8-4-5-9-15(14)17(13-6-2-1-3-7-13)19(11-21,12-22)18(16)23/h2,6,8,13,15,17H,1,3-5,7,9,23H2

InChI Key

QKAPCCLHXJORFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03828464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.39

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.160

Distribution Coefficient, logD

3.160

Water Solubility, LogSw

-3.30

Polar Surface Area

72.547

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

-3.63

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.60

6114-0276 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6114-0276 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6114-0276?
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What is the minimum amount of 6114-0276 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6114-0276
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6114-0276
  • 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 6114-0276 available by request