L455-0098 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

L455-0098 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
L455-0098 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L455-0098
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

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

L455-0098

Molecular Formula

C23H20N4O4 (C23 H20 N4 O4)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-1-[(4-methoxyphenyl)methyl]-1H-123-benzotriazole-5-carboxamide

SMILES

COc1ccc(Cn2nnc3c2ccc(C(Nc(cc2)cc4c2OCCO4)=O)c3)cc1

InChI

InChI=1S/C23H20N4O4/c1-29-18-6-2-15(3-7-18)14-27-20-8-4-16(12-19(20)25-26-27)23(28)24-17-5-9-21-22(13-17)31-11-10-30-21/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)

InChI Key

IRGFBEUWBLARGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27253549

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.352

Distribution Coefficient, logD

2.350

Water Solubility, LogSw

-3.03

Polar Surface Area

72.123

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

L455-0098 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with L455-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L455-0098?
Check Price and Availability of L455-0098, 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 L455-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L455-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L455-0098
  • 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 L455-0098 available by request