3181-0185 Screening compound: 1,7,7-trimethyl-4-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

3181-0185 Screening compound: 1,7,7-trimethyl-4-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
3181-0185 Screening compound: 1,7,7-trimethyl-4-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3181-0185
1,7,7-trimethyl-4-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-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

3181-0185

Molecular Formula

C18H20N2O4 (C18 H20 N2 O4)

Compound Name

1,7,7-trimethyl-4-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

IUPAC name

177-trimethyl-4-(4-nitrophenyl)-12345678-octahydroquinoline-25-dione

SMILES

CC(C)(C1)CC(N(C)C(CC2c(cc3)ccc3[N+]([O-])=O)=O)=C2C1=O

InChI

InChI=1S/C18H20N2O4/c1-18(2)9-14-17(15(21)10-18)13(8-16(22)19(14)3)11-4-6-12(7-5-11)20(23)24/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1

InChI Key

IDPPEDDMOJOGDC-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD00474265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.289

Distribution Coefficient, logD

2.289

Water Solubility, LogSw

-2.69

Polar Surface Area

62.616

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-1.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

3181-0185 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3181-0185 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3181-0185?
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What is the minimum amount of 3181-0185 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3181-0185
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3181-0185
  • 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 3181-0185 available by request