5527-0021 Screening compound: 2-[2-(butan-2-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid

5527-0021 Screening compound: 2-[2-(butan-2-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid
5527-0021 Screening compound: 2-[2-(butan-2-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5527-0021
2-[2-(butan-2-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic 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

5527-0021

Molecular Formula

C13H16N2O2S (C13 H16 N2 O2 S)

Compound Name

2-[2-(butan-2-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid

IUPAC name

2-[2-(butan-2-ylsulfanyl)-1H-13-benzodiazol-1-yl]acetic acid

SMILES

CCC(C)Sc1nc(cccc2)c2n1CC(O)=O

InChI

InChI=1S/C13H16N2O2S/c1-3-9(2)18-13-14-10-6-4-5-7-11(10)15(13)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)/t9-/m0/s1

InChI Key

YFFIHFOMCACBDP-VIFPVBQESA-N

MDL Number (MFCD)

MFCD00621743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.444

Distribution Coefficient, logD

-1.365

Water Solubility, LogSw

-2.52

Polar Surface Area

39.404

Acid Dissociation Constant (pKa)

3.59

Base Dissociation Constant (pKb)

4.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

5527-0021 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

BRD4 Targeted Library (4534 compounds)

CNS BBB Library (22607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Nervous system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5527-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5527-0021?
Check Price and Availability of 5527-0021, 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 5527-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5527-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5527-0021
  • 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 5527-0021 available by request