8014-8966 Screening compound: methyl 4-{[4-(1H-1,2,3,4-tetraazol-5-yl)phenoxy]methyl}benzoate

8014-8966 Screening compound: methyl 4-{[4-(1H-1,2,3,4-tetraazol-5-yl)phenoxy]methyl}benzoate
8014-8966 Screening compound: methyl 4-{[4-(1H-1,2,3,4-tetraazol-5-yl)phenoxy]methyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-8966
methyl 4-{[4-(1H-1,2,3,4-tetraazol-5-yl)phenoxy]methyl}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

8014-8966

Molecular Formula

C16H14N4O3 (C16 H14 N4 O3)

Compound Name

methyl 4-{[4-(1H-1,2,3,4-tetraazol-5-yl)phenoxy]methyl}benzoate

IUPAC name

methyl 4-{[4-(1H-1234-tetrazol-5-yl)phenoxy]methyl}benzoate

SMILES

COC(c1ccc(COc(cc2)ccc2-c2nnn[nH]2)cc1)=O

InChI

InChI=1S/C16H14N4O3/c1-22-16(21)13-4-2-11(3-5-13)10-23-14-8-6-12(7-9-14)15-17-19-20-18-15/h2-9H,10H2,1H3,(H,17,18,19,20)

InChI Key

QXQXLEOJBFRZKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820748

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.863

Distribution Coefficient, logD

-0.140

Water Solubility, LogSw

-3.27

Polar Surface Area

78.753

Acid Dissociation Constant (pKa)

2.84

Base Dissociation Constant (pKb)

-1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8014-8966 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8014-8966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-8966?
Check Price and Availability of 8014-8966, 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 8014-8966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-8966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-8966
  • 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 8014-8966 available by request