0099-0338 Screening compound: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9-xantheniumyl]benzoate

0099-0338 Screening compound: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9-xantheniumyl]benzoate
0099-0338 Screening compound: 2-[3,6-bis(ethylamino)-2,7-dimethyl-9-xantheniumyl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0099-0338
2-[3,6-bis(ethylamino)-2,7-dimethyl-9-xantheniumyl]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

0099-0338

Molecular Formula

C26H26N2O3 (C26 H26 N2 O3)

Compound Name

2-[3,6-bis(ethylamino)-2,7-dimethyl-9-xantheniumyl]benzoate

IUPAC name

9-(2-carboxylatophenyl)-36-bis(ethylamino)-27-dimethyl-10lambda4-xanthen-10-ylium

SMILES

CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c(cccc3)c3C([O-])=O)c2cc1C

InChI

InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-14,27-28H,5-6H2,1-4H3

InChI Key

WMRJZJXMLCVXPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01310276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.240

Distribution Coefficient, logD

5.240

Water Solubility, LogSw

-4.73

Polar Surface Area

55.348

Acid Dissociation Constant (pKa)

21.79

Base Dissociation Constant (pKb)

6.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

0099-0338 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 0099-0338 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0099-0338?
Check Price and Availability of 0099-0338, 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 0099-0338 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0099-0338
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0099-0338
  • 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 0099-0338 available by request