D045-0021 Screening compound: 2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4,5-dimethoxybenzoic acid

D045-0021 Screening compound: 2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4,5-dimethoxybenzoic acid
D045-0021 Screening compound: 2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4,5-dimethoxybenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D045-0021
2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4,5-dimethoxybenzoic 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

D045-0021

Molecular Formula

C16H15N3O6 (C16 H15 N3 O6)

Compound Name

2-(1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4,5-dimethoxybenzoic acid

IUPAC name

2-(1-hydroxy-3-oxo-1234-tetrahydro-124-benzotriazin-2-yl)-45-dimethoxybenzoic acid

SMILES

COc(c(OC)c1)cc(C(O)=O)c1N(C(Nc1c2cccc1)=O)N2O

InChI

InChI=1S/C16H15N3O6/c1-24-13-7-9(15(20)21)12(8-14(13)25-2)18-16(22)17-10-5-3-4-6-11(10)19(18)23/h3-8,23H,1-2H3,(H,17,22)(H,20,21)

InChI Key

LPNJVXNNBCVMOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.850

Distribution Coefficient, logD

-0.819

Water Solubility, LogSw

-2.58

Polar Surface Area

91.983

Acid Dissociation Constant (pKa)

4.73

Base Dissociation Constant (pKb)

-4.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

References: we are preparing a list of scientific research reports with D045-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D045-0021?
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What is the minimum amount of D045-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D045-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D045-0021
  • 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 D045-0021 available by request