1630-0804 Screening compound: ethyl 4-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1630-0804 Screening compound: ethyl 4-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1630-0804 Screening compound: ethyl 4-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0804
ethyl 4-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7,7-dimethyl-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

1630-0804

Molecular Formula

C23H27NO5 (C23 H27 NO5)

Compound Name

ethyl 4-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

ethyl 4-(2H-13-benzodioxol-5-yl)-2-ethyl-77-dimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCC(NC(CC(C)(C)C1)=C(C2c(cc3)cc4c3OCO4)C1=O)=C2C(OCC)=O

InChI

InChI=1S/C23H27NO5/c1-5-14-21(22(26)27-6-2)19(13-7-8-17-18(9-13)29-12-28-17)20-15(24-14)10-23(3,4)11-16(20)25/h7-9,19,24H,5-6,10-12H2,1-4H3/t19-/m1/s1

InChI Key

SLWCQZCVYSATKX-LJQANCHMSA-N

MDL Number (MFCD)

MFCD00345038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.332

Distribution Coefficient, logD

-0.208

Water Solubility, LogSw

-4.38

Polar Surface Area

62.397

Acid Dissociation Constant (pKa)

2.86

Base Dissociation Constant (pKb)

-2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

1630-0804 in Drug Discovery

Included in Screening Libraries

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 1630-0804 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0804?
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What is the minimum amount of 1630-0804 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0804
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0804
  • 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 1630-0804 available by request