V006-4987 Screening compound: ethyl 1-(3-ethoxypropyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate

V006-4987 Screening compound: ethyl 1-(3-ethoxypropyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate
V006-4987 Screening compound: ethyl 1-(3-ethoxypropyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V006-4987
ethyl 1-(3-ethoxypropyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate

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

V006-4987

Molecular Formula

C22H25N3O5S (C22 H25 N3 O5 S)

Compound Name

ethyl 1-(3-ethoxypropyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate

IUPAC name

ethyl 1-(3-ethoxypropyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-13-benzodiazole-5-carboxylate

SMILES

CCOCCCn1c(SCc(cccc2)c2[N+]([O-])=O)nc2c1ccc(C(OCC)=O)c2

InChI

InChI=1S/C22H25N3O5S/c1-3-29-13-7-12-24-20-11-10-16(21(26)30-4-2)14-18(20)23-22(24)31-15-17-8-5-6-9-19(17)25(27)28/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3

InChI Key

HVVWBCTUZAMOPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19964382

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

443.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.370

Distribution Coefficient, logD

5.368

Water Solubility, LogSw

-5.34

Polar Surface Area

72.539

Acid Dissociation Constant (pKa)

23.90

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

References: we are preparing a list of scientific research reports with V006-4987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V006-4987?
Check Price and Availability of V006-4987, 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 V006-4987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V006-4987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V006-4987
  • 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 V006-4987 available by request