D045-0016 Screening compound: 3-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4-methoxybenzoic acid

D045-0016 Screening compound: 3-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4-methoxybenzoic acid
D045-0016 Screening compound: 3-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4-methoxybenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D045-0016
3-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4-methoxybenzoic acid

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

D045-0016

Molecular Formula

C15H13N3O5 (C15 H13 N3 O5)

Compound Name

3-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4-methoxybenzoic acid

IUPAC name

3-(1-hydroxy-3-oxo-1234-tetrahydro-124-benzotriazin-2-yl)-4-methoxybenzoic acid

SMILES

COc(ccc(C(O)=O)c1)c1N(C(Nc1c2cccc1)=O)N2O

InChI

InChI=1S/C15H13N3O5/c1-23-13-7-6-9(14(19)20)8-12(13)17-15(21)16-10-4-2-3-5-11(10)18(17)22/h2-8,22H,1H3,(H,16,21)(H,19,20)

InChI Key

NSEOSOQAXYQHOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.011

Distribution Coefficient, logD

0.490

Water Solubility, LogSw

-2.66

Polar Surface Area

84.353

Acid Dissociation Constant (pKa)

5.89

Base Dissociation Constant (pKb)

-3.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

D045-0016 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D045-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D045-0016?
Check Price and Availability of D045-0016, 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 D045-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D045-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D045-0016
  • 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 D045-0016 available by request