8013-5859 Screening compound: 4-chloro-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

8013-5859 Screening compound: 4-chloro-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid
8013-5859 Screening compound: 4-chloro-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5859
4-chloro-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic 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

8013-5859

Molecular Formula

C13H16ClNO6 (C13 H16 ClNO6)

Compound Name

4-chloro-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

IUPAC name

4-chloro-2-[(345-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

SMILES

CC(C(C(C1O)O)O)OC1Nc(cc(cc1)Cl)c1C(O)=O

InChI

InChI=1S/C13H16ClNO6/c1-5-9(16)10(17)11(18)12(21-5)15-8-4-6(14)2-3-7(8)13(19)20/h2-5,9-12,15-18H,1H3,(H,19,20)

InChI Key

IOBCYGJFFBZLHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766927

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.73

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.538

Distribution Coefficient, logD

-1.567

Water Solubility, LogSw

-2.33

Polar Surface Area

93.322

Acid Dissociation Constant (pKa)

4.30

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

46.20

8013-5859 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-5859 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5859?
Check Price and Availability of 8013-5859, 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 8013-5859 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5859
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5859
  • 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 8013-5859 available by request