0319-0022 Screening compound: 3,3-dimethyl-1-{2,2,2-trichloro-1-[(2-methyl-4-nitrophenyl)amino]ethyl}urea

0319-0022 Screening compound: 3,3-dimethyl-1-{2,2,2-trichloro-1-[(2-methyl-4-nitrophenyl)amino]ethyl}urea
0319-0022 Screening compound: 3,3-dimethyl-1-{2,2,2-trichloro-1-[(2-methyl-4-nitrophenyl)amino]ethyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 0319-0022
3,3-dimethyl-1-{2,2,2-trichloro-1-[(2-methyl-4-nitrophenyl)amino]ethyl}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

0319-0022

Molecular Formula

C12H15Cl3N4O3 (C12 H15 Cl3 N4 O3)

Compound Name

3,3-dimethyl-1-{2,2,2-trichloro-1-[(2-methyl-4-nitrophenyl)amino]ethyl}urea

IUPAC name

33-dimethyl-1-{222-trichloro-1-[(2-methyl-4-nitrophenyl)amino]ethyl}urea

SMILES

Cc(cc(cc1)[N+]([O-])=O)c1NC(C(Cl)(Cl)Cl)NC(N(C)C)=O

InChI

InChI=1S/C12H15Cl3N4O3/c1-7-6-8(19(21)22)4-5-9(7)16-10(12(13,14)15)17-11(20)18(2)3/h4-6,10,16H,1-3H3,(H,17,20)/t10-/m1/s1

InChI Key

MSVVQCCNJOWJFE-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD00805000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.928

Distribution Coefficient, logD

2.924

Water Solubility, LogSw

-3.47

Polar Surface Area

67.864

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

0319-0022 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0319-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0319-0022?
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What is the minimum amount of 0319-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0319-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0319-0022
  • 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 0319-0022 available by request