8011-8633 Screening compound: butan-2-yl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

8011-8633 Screening compound: butan-2-yl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
8011-8633 Screening compound: butan-2-yl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8633
butan-2-yl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

8011-8633

Molecular Formula

C27H35NO6 (C27 H35 NO6)

Compound Name

butan-2-yl 4-[4-(acetyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

butan-2-yl 4-[4-(acetyloxy)-3-ethoxyphenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCC(C)OC(C(C1c(cc2)cc(OCC)c2OC(C)=O)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C27H35NO6/c1-8-15(3)33-26(31)23-16(4)28-19-13-27(6,7)14-20(30)25(19)24(23)18-10-11-21(34-17(5)29)22(12-18)32-9-2/h10-12,15,24,28H,8-9,13-14H2,1-7H3

InChI Key

HWWIQHBGJZJJPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02188024

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.746

Distribution Coefficient, logD

0.459

Water Solubility, LogSw

-4.62

Polar Surface Area

72.285

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

51.90

8011-8633 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8011-8633 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8633?
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What is the minimum amount of 8011-8633 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8633
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8633
  • 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 8011-8633 available by request