8006-6447 Screening compound: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]-N'-[(E)-[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylidene]acetohydrazide

8006-6447 Screening compound: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]-N'-[(E)-[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylidene]acetohydrazide
8006-6447 Screening compound: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]-N'-[(E)-[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylidene]acetohydrazide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-6447
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]-N'-[(E)-[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylidene]acetohydrazide

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

8006-6447

Molecular Formula

C20H18ClN9O4 (C20 H18 ClN9 O4)

Compound Name

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]-N'-[(E)-[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylidene]acetohydrazide

IUPAC name

2-[2-(4-amino-125-oxadiazol-3-yl)-1H-13-benzodiazol-1-yl]-N'-[(E)-[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylidene]acetohydrazide

SMILES

CN(C)c1cc(Cl)c(/C=N/NC(Cn2c(-c3nonc3N)nc3c2cccc3)=O)cc1[N+]([O-])=O

InChI

InChI=1S/C20H18ClN9O4/c1-28(2)15-8-12(21)11(7-16(15)30(32)33)9-23-25-17(31)10-29-14-6-4-3-5-13(14)24-20(29)18-19(22)27-34-26-18/h3-9H,10H2,1-2H3,(H2,22,27)(H,25,31)

InChI Key

WKHCTLNTGSVQKI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00825964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.87

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.869

Distribution Coefficient, logD

3.862

Water Solubility, LogSw

-4.19

Polar Surface Area

137.939

Acid Dissociation Constant (pKa)

9.26

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8006-6447 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8006-6447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-6447?
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What is the minimum amount of 8006-6447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-6447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-6447
  • 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 8006-6447 available by request