5044-0008 Screening compound: 2-[4-(nitroimino)-1,3,5-triazinan-1-yl]ethyl cyclohexanecarboxylate

5044-0008 Screening compound: 2-[4-(nitroimino)-1,3,5-triazinan-1-yl]ethyl cyclohexanecarboxylate
5044-0008 Screening compound: 2-[4-(nitroimino)-1,3,5-triazinan-1-yl]ethyl cyclohexanecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5044-0008
2-[4-(nitroimino)-1,3,5-triazinan-1-yl]ethyl cyclohexanecarboxylate

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

5044-0008

Molecular Formula

C12H21N5O4 (C12 H21 N5 O4)

Compound Name

2-[4-(nitroimino)-1,3,5-triazinan-1-yl]ethyl cyclohexanecarboxylate

IUPAC name

n/a

SMILES

[O-][N+](N=C1NCN(CCOC(C2CCCCC2)=O)CN1)=O

InChI

InChI=1S/C12H21N5O4/c18-11(10-4-2-1-3-5-10)21-7-6-16-8-13-12(14-9-16)15-17(19)20/h10H,1-9H2,(H2,13,14,15)

InChI Key

YVKJBYQAJHMOTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03195894

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.910

Distribution Coefficient, logD

0.591

Water Solubility, LogSw

-1.40

Polar Surface Area

91.650

Acid Dissociation Constant (pKa)

13.37

Base Dissociation Constant (pKb)

7.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

83.30

5044-0008 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5044-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5044-0008?
Check Price and Availability of 5044-0008, 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 5044-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5044-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5044-0008
  • 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 5044-0008 available by request