8007-8109 Screening compound: 9-[4-(dimethylamino)-3-nitrophenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

8007-8109 Screening compound: 9-[4-(dimethylamino)-3-nitrophenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
8007-8109 Screening compound: 9-[4-(dimethylamino)-3-nitrophenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-8109
9-[4-(dimethylamino)-3-nitrophenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

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

8007-8109

Molecular Formula

C25H30N2O5 (C25 H30 N2 O5)

Compound Name

9-[4-(dimethylamino)-3-nitrophenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

IUPAC name

9-[4-(dimethylamino)-3-nitrophenyl]-3366-tetramethyl-23456789-octahydro-1H-xanthene-18-dione

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c(cc4)cc([N+]([O-])=O)c4N(C)C)C2=O)=C3C1=O

InChI

InChI=1S/C25H30N2O5/c1-24(2)10-17(28)22-19(12-24)32-20-13-25(3,4)11-18(29)23(20)21(22)14-7-8-15(26(5)6)16(9-14)27(30)31/h7-9,21H,10-13H2,1-6H3

InChI Key

LGRSYDUNFLNQCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00702605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.114

Distribution Coefficient, logD

4.114

Water Solubility, LogSw

-4.53

Polar Surface Area

68.982

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

8007-8109 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 8007-8109 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8007-8109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-8109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-8109
  • 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 8007-8109 available by request