C097-0335 Screening compound: 1-(4-butylphenyl)-3-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

C097-0335 Screening compound: 1-(4-butylphenyl)-3-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
C097-0335 Screening compound: 1-(4-butylphenyl)-3-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0335
1-(4-butylphenyl)-3-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

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

C097-0335

Molecular Formula

C19H17Cl2F3N2O3 (C19 H17 Cl2 F3 N2 O3)

Compound Name

1-(4-butylphenyl)-3-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

IUPAC name

1-(4-butylphenyl)-3-[56-dichloro-2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]urea

SMILES

CCCCc(cc1)ccc1NC(NC(C(F)(F)F)(Oc1c2)Oc1cc(Cl)c2Cl)=O

InChI

InChI=1S/C19H17Cl2F3N2O3/c1-2-3-4-11-5-7-12(8-6-11)25-17(27)26-19(18(22,23)24)28-15-9-13(20)14(21)10-16(15)29-19/h5-10H,2-4H2,1H3,(H2,25,26,27)

InChI Key

VWBUJYAWCVJWPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04413706

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.26

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.196

Distribution Coefficient, logD

6.421

Water Solubility, LogSw

-6.53

Polar Surface Area

47.633

Acid Dissociation Constant (pKa)

6.71

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

C097-0335 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 C097-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0335?
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What is the minimum amount of C097-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0335
  • 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 C097-0335 available by request