C097-0155 Screening compound: ethyl 4-({[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]amino}carbonyl)tetrahydro-1(2H)-pyrazinecarboxylate

C097-0155 Screening compound: ethyl 4-({[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]amino}carbonyl)tetrahydro-1(2H)-pyrazinecarboxylate
C097-0155 Screening compound: ethyl 4-({[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]amino}carbonyl)tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0155
ethyl 4-({[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]amino}carbonyl)tetrahydro-1(2H)-pyrazinecarboxylate

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

C097-0155

Molecular Formula

C16H18F3N3O5 (C16 H18 F3 N3 O5)

Compound Name

ethyl 4-({[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]amino}carbonyl)tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-{[2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]carbamoyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(NC1(C(F)(F)F)Oc(cccc2)c2O1)=O)=O

InChI

InChI=1S/C16H18F3N3O5/c1-2-25-14(24)22-9-7-21(8-10-22)13(23)20-16(15(17,18)19)26-11-5-3-4-6-12(11)27-16/h3-6H,2,7-10H2,1H3,(H,20,23)

InChI Key

NEBGRXXGONHYTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03620866

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.606

Distribution Coefficient, logD

2.361

Water Solubility, LogSw

-3.09

Polar Surface Area

63.579

Acid Dissociation Constant (pKa)

7.52

Base Dissociation Constant (pKb)

1.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

C097-0155 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 C097-0155 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0155?
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What is the minimum amount of C097-0155 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0155
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0155
  • 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 C097-0155 available by request