4872-0325 Screening compound: (2E)-2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole

4872-0325 Screening compound: (2E)-2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole
4872-0325 Screening compound: (2E)-2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0325
(2E)-2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole

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

4872-0325

Molecular Formula

C17H12Cl2N2O3S (C17 H12 Cl2 N2 O3 S)

Compound Name

(2E)-2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole

IUPAC name

(2E)-2-{33-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-23-dihydro-13-benzoxazole

SMILES

Cc(cc1)ccc1SC(/C(/[N+]([O-])=O)=C1\Oc(cccc2)c2N1)=C(Cl)Cl

InChI

InChI=1S/C17H12Cl2N2O3S/c1-10-6-8-11(9-7-10)25-15(16(18)19)14(21(22)23)17-20-12-4-2-3-5-13(12)24-17/h2-9,20H,1H3

InChI Key

CUAPFOFDRKYWSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.27

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.850

Distribution Coefficient, logD

5.844

Water Solubility, LogSw

-6.10

Polar Surface Area

53.545

Acid Dissociation Constant (pKa)

9.25

Base Dissociation Constant (pKb)

-3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

References: we are preparing a list of scientific research reports with 4872-0325 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0325?
Check Price and Availability of 4872-0325, 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 4872-0325 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0325
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0325
  • 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 4872-0325 available by request