5681-0028 Screening compound: methyl N-(2-methyl-9H-xanthen-9-yl)carbamate

5681-0028 Screening compound: methyl N-(2-methyl-9H-xanthen-9-yl)carbamate
5681-0028 Screening compound: methyl N-(2-methyl-9H-xanthen-9-yl)carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5681-0028
methyl N-(2-methyl-9H-xanthen-9-yl)carbamate

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

5681-0028

Molecular Formula

C16H15NO3 (C16 H15 NO3)

Compound Name

methyl N-(2-methyl-9H-xanthen-9-yl)carbamate

IUPAC name

methyl N-(2-methyl-9H-xanthen-9-yl)carbamate

SMILES

Cc(cc1)cc(C2NC(OC)=O)c1Oc1c2cccc1

InChI

InChI=1S/C16H15NO3/c1-10-7-8-14-12(9-10)15(17-16(18)19-2)11-5-3-4-6-13(11)20-14/h3-9,15H,1-2H3,(H,17,18)/t15-/m0/s1

InChI Key

AWJIHWKMSGZIMD-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02364287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

269.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.198

Distribution Coefficient, logD

3.196

Water Solubility, LogSw

-3.46

Polar Surface Area

40.551

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-3.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.75

5681-0028 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

DGK Inhibitors Library (10558 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5681-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5681-0028?
Check Price and Availability of 5681-0028, 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 5681-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5681-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5681-0028
  • 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 5681-0028 available by request