Y041-0013 Screening compound: 3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

Y041-0013 Screening compound: 3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
Y041-0013 Screening compound: 3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,4-dihydro-1,2,3-benzotriazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-0013
3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

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

Y041-0013

Molecular Formula

C21H23N5O3 (C21 H23 N5 O3)

Compound Name

3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

IUPAC name

3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-34-dihydro-123-benzotriazin-4-one

SMILES

COc1cccc(N(CC2)CCN2C(CCN2N=Nc(cccc3)c3C2=O)=O)c1

InChI

InChI=1S/C21H23N5O3/c1-29-17-6-4-5-16(15-17)24-11-13-25(14-12-24)20(27)9-10-26-21(28)18-7-2-3-8-19(18)22-23-26/h2-8,15H,9-14H2,1H3

InChI Key

ARLJGKNMWJDOJP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12212138

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.309

Distribution Coefficient, logD

2.309

Water Solubility, LogSw

-2.80

Polar Surface Area

68.108

Acid Dissociation Constant (pKa)

23.94

Base Dissociation Constant (pKb)

3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

Y041-0013 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y041-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-0013?
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What is the minimum amount of Y041-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-0013
  • 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 Y041-0013 available by request