2204-2912 Screening compound: 2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2204-2912 Screening compound: 2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2204-2912 Screening compound: 2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2204-2912
2-phenylethyl 2,7,7-trimethyl-5-oxo-4-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

2204-2912

Molecular Formula

C27H29NO3 (C27 H29 NO3)

Compound Name

2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-phenylethyl 277-trimethyl-5-oxo-4-phenyl-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3ccccc3)C(OCCc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C27H29NO3/c1-18-23(26(30)31-15-14-19-10-6-4-7-11-19)24(20-12-8-5-9-13-20)25-21(28-18)16-27(2,3)17-22(25)29/h4-13,24,28H,14-17H2,1-3H3/t24-/m0/s1

InChI Key

XWFFSUIVXCBSFT-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01193787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.336

Distribution Coefficient, logD

1.049

Water Solubility, LogSw

-5.47

Polar Surface Area

44.697

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

2204-2912 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 2204-2912 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2204-2912?
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What is the minimum amount of 2204-2912 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2204-2912
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2204-2912
  • 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 2204-2912 available by request