D453-0552 Screening compound: 4-(1H-1,2,3,4-tetrazol-1-yl)phenyl 4-tert-butylbenzoate

D453-0552 Screening compound: 4-(1H-1,2,3,4-tetrazol-1-yl)phenyl 4-tert-butylbenzoate
D453-0552 Screening compound: 4-(1H-1,2,3,4-tetrazol-1-yl)phenyl 4-tert-butylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D453-0552
4-(1H-1,2,3,4-tetrazol-1-yl)phenyl 4-tert-butylbenzoate

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

D453-0552

Molecular Formula

C18H18N4O2 (C18 H18 N4 O2)

Compound Name

4-(1H-1,2,3,4-tetrazol-1-yl)phenyl 4-tert-butylbenzoate

IUPAC name

4-(1H-1234-tetrazol-1-yl)phenyl 4-tert-butylbenzoate

SMILES

CC(C)(C)c(cc1)ccc1C(Oc(cc1)ccc1-n1nnnc1)=O

InChI

InChI=1S/C18H18N4O2/c1-18(2,3)14-6-4-13(5-7-14)17(23)24-16-10-8-15(9-11-16)22-12-19-20-21-22/h4-12H,1-3H3

InChI Key

ROLBNBFYHOARRQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12918825

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.342

Distribution Coefficient, logD

4.342

Water Solubility, LogSw

-4.39

Polar Surface Area

60.382

Acid Dissociation Constant (pKa)

30.17

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

D453-0552 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D453-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D453-0552?
Check Price and Availability of D453-0552, 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 D453-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D453-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D453-0552
  • 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 D453-0552 available by request