3999-6417 Screening compound: (oxolan-2-yl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3999-6417 Screening compound: (oxolan-2-yl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3999-6417 Screening compound: (oxolan-2-yl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3999-6417
(oxolan-2-yl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-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

3999-6417

Molecular Formula

C23H26BrNO6 (C23 H26 BrNO6)

Compound Name

(oxolan-2-yl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc3OC)cc(Br)c3O)C1=O)=C2C(OCC1OCCC1)=O

InChI

InChI=1S/C23H26BrNO6/c1-12-19(23(28)31-11-14-5-4-8-30-14)20(21-16(25-12)6-3-7-17(21)26)13-9-15(24)22(27)18(10-13)29-2/h9-10,14,20,25,27H,3-8,11H2,1-2H3

InChI Key

ASHXLUYWXGRTBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.806

Distribution Coefficient, logD

-1.090

Water Solubility, LogSw

-3.05

Polar Surface Area

76.543

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.80

3999-6417 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3999-6417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6417?
Check Price and Availability of 3999-6417, 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 3999-6417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6417
  • 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 3999-6417 available by request