C097-0038 Screening compound: methyl 2-({[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]carbamoyl}amino)benzoate

C097-0038 Screening compound: methyl 2-({[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]carbamoyl}amino)benzoate
C097-0038 Screening compound: methyl 2-({[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]carbamoyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0038
methyl 2-({[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]carbamoyl}amino)benzoate

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

C097-0038

Molecular Formula

C17H13F3N2O5 (C17 H13 F3 N2 O5)

Compound Name

methyl 2-({[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]carbamoyl}amino)benzoate

IUPAC name

methyl 2-({[2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]carbamoyl}amino)benzoate

SMILES

COC(c(cccc1)c1NC(NC1(C(F)(F)F)Oc(cccc2)c2O1)=O)=O

InChI

InChI=1S/C17H13F3N2O5/c1-25-14(23)10-6-2-3-7-11(10)21-15(24)22-17(16(18,19)20)26-12-8-4-5-9-13(12)27-17/h2-9H,1H3,(H2,21,22,24)

InChI Key

CJLWHVPVAYULFO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04413644

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.693

Distribution Coefficient, logD

2.921

Water Solubility, LogSw

-4.17

Polar Surface Area

68.109

Acid Dissociation Constant (pKa)

6.71

Base Dissociation Constant (pKb)

-3.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C097-0038 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C097-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0038?
Check Price and Availability of C097-0038, 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 C097-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0038
  • 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 C097-0038 available by request