5012-0002A Screening compound: methyl 4-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropoxy]benzoate

5012-0002A Screening compound: methyl 4-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropoxy]benzoate
5012-0002A Screening compound: methyl 4-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropoxy]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5012-0002A
methyl 4-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropoxy]benzoate

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

5012-0002A

Molecular Formula

C18H18N2O4 (C18 H18 N2 O4)

Compound Name

methyl 4-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropoxy]benzoate

IUPAC name

methyl 4-[3-(1H-13-benzodiazol-1-yl)-2-hydroxypropoxy]benzoate

SMILES

COC(c(cc1)ccc1OCC(Cn1c(cccc2)c2nc1)O)=O

InChI

InChI=1S/C18H18N2O4/c1-23-18(22)13-6-8-15(9-7-13)24-11-14(21)10-20-12-19-16-4-2-3-5-17(16)20/h2-9,12,14,21H,10-11H2,1H3/t14-/m0/s1

InChI Key

REIMBHMKBAUWAJ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00386883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.735

Distribution Coefficient, logD

2.735

Water Solubility, LogSw

-2.83

Polar Surface Area

55.716

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

3.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

5012-0002A in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Anti-Inflammatory Library (24602 compounds)

STING Agonist Library (5895 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Immune system
  • Cancer
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • Epigenetic
  • Receptor's ligands
Targets:
  • Others
  • GPCR

References: we are preparing a list of scientific research reports with 5012-0002A chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5012-0002A?
Check Price and Availability of 5012-0002A, 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 5012-0002A you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5012-0002A
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5012-0002A
  • 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 5012-0002A available by request