1901-0014 Screening compound: pentyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1901-0014 Screening compound: pentyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1901-0014 Screening compound: pentyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1901-0014
pentyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-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

1901-0014

Molecular Formula

C23H26ClNO5 (C23 H26 ClNO5)

Compound Name

pentyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

pentyl 4-(6-chloro-2H-13-benzodioxol-5-yl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCCCOC(C(C1c(cc2OCOc2c2)c2Cl)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C23H26ClNO5/c1-3-4-5-9-28-23(27)20-13(2)25-16-7-6-8-17(26)22(16)21(20)14-10-18-19(11-15(14)24)30-12-29-18/h10-11,21,25H,3-9,12H2,1-2H3/t21-/m0/s1

InChI Key

MIHYTYDTBCYMMT-NRFANRHFSA-N

MDL Number (MFCD)

MFCD00816340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.337

Distribution Coefficient, logD

1.604

Water Solubility, LogSw

-5.85

Polar Surface Area

62.085

Acid Dissociation Constant (pKa)

3.67

Base Dissociation Constant (pKb)

-3.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

1901-0014 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 1901-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1901-0014?
Check Price and Availability of 1901-0014, 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 1901-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1901-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1901-0014
  • 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 1901-0014 available by request