3999-6312 Screening compound: (oxolan-2-yl)methyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3999-6312 Screening compound: (oxolan-2-yl)methyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3999-6312 Screening compound: (oxolan-2-yl)methyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3999-6312
(oxolan-2-yl)methyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-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

3999-6312

Molecular Formula

C25H28F3NO4 (C25 H28 F3 NO4)

Compound Name

(oxolan-2-yl)methyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 277-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3ccc(C(F)(F)F)cc3)C(OCC3OCCC3)=O)=C2C1=O

InChI

InChI=1S/C25H28F3NO4/c1-14-20(23(31)33-13-17-5-4-10-32-17)21(15-6-8-16(9-7-15)25(26,27)28)22-18(29-14)11-24(2,3)12-19(22)30/h6-9,17,21,29H,4-5,10-13H2,1-3H3

InChI Key

WSJNIYSWNCQVDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02188815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.274

Distribution Coefficient, logD

-0.013

Water Solubility, LogSw

-4.47

Polar Surface Area

53.433

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.00

3999-6312 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 3999-6312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6312?
Check Price and Availability of 3999-6312, 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 3999-6312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6312
  • 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 3999-6312 available by request