D453-0697 Screening compound: 3-(1H-1,2,3,4-tetrazol-1-yl)phenyl 3-methylbutanoate

D453-0697 Screening compound: 3-(1H-1,2,3,4-tetrazol-1-yl)phenyl 3-methylbutanoate
D453-0697 Screening compound: 3-(1H-1,2,3,4-tetrazol-1-yl)phenyl 3-methylbutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D453-0697
3-(1H-1,2,3,4-tetrazol-1-yl)phenyl 3-methylbutanoate

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

D453-0697

Molecular Formula

C12H14N4O2 (C12 H14 N4 O2)

Compound Name

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

IUPAC name

3-(1H-1234-tetrazol-1-yl)phenyl 3-methylbutanoate

SMILES

CC(C)CC(Oc1cc(-n2nnnc2)ccc1)=O

InChI

InChI=1S/C12H14N4O2/c1-9(2)6-12(17)18-11-5-3-4-10(7-11)16-8-13-14-15-16/h3-5,7-9H,6H2,1-2H3

InChI Key

ISWJIOCBTYYOIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12918687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

246.27

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

2.400

Distribution Coefficient, logD

2.400

Water Solubility, LogSw

-2.91

Polar Surface Area

60.058

Acid Dissociation Constant (pKa)

22.85

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D453-0697 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D453-0697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D453-0697?
Check Price and Availability of D453-0697, 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 D453-0697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D453-0697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D453-0697
  • 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 D453-0697 available by request