3601-0230 Screening compound: 3-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl N,N-dimethylcarbamate

3601-0230 Screening compound: 3-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl N,N-dimethylcarbamate
3601-0230 Screening compound: 3-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl N,N-dimethylcarbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3601-0230
3-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl N,N-dimethylcarbamate

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

3601-0230

Molecular Formula

C26H31NO5 (C26 H31 NO5)

Compound Name

3-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl N,N-dimethylcarbamate

IUPAC name

3-(3366-tetramethyl-18-dioxo-23456789-octahydro-1H-xanthen-9-yl)phenyl NN-dimethylcarbamate

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c4cc(OC(N(C)C)=O)ccc4)C2=O)=C3C1=O

InChI

InChI=1S/C26H31NO5/c1-25(2)11-17(28)22-19(13-25)32-20-14-26(3,4)12-18(29)23(20)21(22)15-8-7-9-16(10-15)31-24(30)27(5)6/h7-10,21H,11-14H2,1-6H3

InChI Key

KKWOYVBXBGCBGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02070572

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.415

Distribution Coefficient, logD

3.415

Water Solubility, LogSw

-3.80

Polar Surface Area

55.346

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

-1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

3601-0230 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 3601-0230 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3601-0230?
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What is the minimum amount of 3601-0230 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3601-0230
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3601-0230
  • 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 3601-0230 available by request