8002-9757 Screening compound: 1-[(E)-{[3,5-bis(chloromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl]naphthalen-2-ol

8002-9757 Screening compound: 1-[(E)-{[3,5-bis(chloromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl]naphthalen-2-ol
8002-9757 Screening compound: 1-[(E)-{[3,5-bis(chloromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl]naphthalen-2-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-9757
1-[(E)-{[3,5-bis(chloromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl]naphthalen-2-ol

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

8002-9757

Molecular Formula

C15H12Cl2N4O (C15 H12 Cl2 N4 O)

Compound Name

1-[(E)-{[3,5-bis(chloromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl]naphthalen-2-ol

IUPAC name

1-[(E)-{[35-bis(chloromethyl)-4H-124-triazol-4-yl]imino}methyl]naphthalen-2-ol

SMILES

Oc1c(/C=N/n2c(CCl)nnc2CCl)c2ccccc2cc1

InChI

InChI=1S/C15H12Cl2N4O/c16-7-14-19-20-15(8-17)21(14)18-9-12-11-4-2-1-3-10(11)5-6-13(12)22/h1-6,9,22H,7-8H2

InChI Key

GYNWVXFDMLUYSG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00403309

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.19

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.579

Distribution Coefficient, logD

2.486

Water Solubility, LogSw

-2.60

Polar Surface Area

53.524

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

8002-9757 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?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 8002-9757 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-9757?
Check Price and Availability of 8002-9757, 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 8002-9757 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-9757
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-9757
  • 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 8002-9757 available by request