P047-0331 Screening compound: tert-butyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetate

P047-0331 Screening compound: tert-butyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetate
P047-0331 Screening compound: tert-butyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound P047-0331
tert-butyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetate

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

P047-0331

Molecular Formula

C18H26N4O5S (C18 H26 N4 O5 S)

Compound Name

tert-butyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetate

IUPAC name

tert-butyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H3H-[124]triazolo[43-a]pyridin-2-yl]acetate

SMILES

CC(C)(C)OC(CN1N=C(C=CC(S(N2CCCCCC2)(=O)=O)=C2)N2C1=O)=O

InChI

InChI=1S/C18H26N4O5S/c1-18(2,3)27-16(23)13-22-17(24)21-12-14(8-9-15(21)19-22)28(25,26)20-10-6-4-5-7-11-20/h8-9,12H,4-7,10-11,13H2,1-3H3

InChI Key

NHRGMMQLSCDPIE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27560660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.183

Distribution Coefficient, logD

2.183

Water Solubility, LogSw

-2.13

Polar Surface Area

84.381

Acid Dissociation Constant (pKa)

19.93

Base Dissociation Constant (pKb)

3.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.10

References: we are preparing a list of scientific research reports with P047-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P047-0331?
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What is the minimum amount of P047-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P047-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P047-0331
  • 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 P047-0331 available by request