2677-0020 Screening compound: methyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2677-0020 Screening compound: methyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2677-0020 Screening compound: methyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2677-0020
methyl 4-(2-chloro-6-fluorophenyl)-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

2677-0020

Molecular Formula

C18H17ClFNO3 (C18 H17 ClFNO3)

Compound Name

methyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(c(F)ccc3)c3Cl)C1=O)=C2C(OC)=O

InChI

InChI=1S/C18H17ClFNO3/c1-9-14(18(23)24-2)17(15-10(19)5-3-6-11(15)20)16-12(21-9)7-4-8-13(16)22/h3,5-6,17,21H,4,7-8H2,1-2H3/t17-/m0/s1

InChI Key

BCVHLICDPLGCEO-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01655493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.79

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.237

Distribution Coefficient, logD

-0.332

Water Solubility, LogSw

-3.53

Polar Surface Area

45.095

Acid Dissociation Constant (pKa)

3.83

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

2677-0020 in Drug Discovery

Included in Screening Libraries

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

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 2677-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2677-0020?
Check Price and Availability of 2677-0020, 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 2677-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2677-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2677-0020
  • 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 2677-0020 available by request