D045-0023 Screening compound: 2-(5-chloro-2-hydroxyphenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one

D045-0023 Screening compound: 2-(5-chloro-2-hydroxyphenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one
D045-0023 Screening compound: 2-(5-chloro-2-hydroxyphenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D045-0023
2-(5-chloro-2-hydroxyphenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one

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

D045-0023

Molecular Formula

C13H10ClN3O3 (C13 H10 ClN3 O3)

Compound Name

2-(5-chloro-2-hydroxyphenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one

IUPAC name

2-(5-chloro-2-hydroxyphenyl)-1-hydroxy-1234-tetrahydro-124-benzotriazin-3-one

SMILES

Oc(ccc(Cl)c1)c1N(C(Nc1c2cccc1)=O)N2O

InChI

InChI=1S/C13H10ClN3O3/c14-8-5-6-12(18)11(7-8)16-13(19)15-9-3-1-2-4-10(9)17(16)20/h1-7,18,20H,(H,15,19)

InChI Key

BWBLHXCGGGCXNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.69

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.711

Distribution Coefficient, logD

2.596

Water Solubility, LogSw

-3.34

Polar Surface Area

64.862

Acid Dissociation Constant (pKa)

7.92

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

D045-0023 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D045-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D045-0023?
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What is the minimum amount of D045-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D045-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D045-0023
  • 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 D045-0023 available by request