C276-1093 Screening compound: (4-methylphenyl)methyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

C276-1093 Screening compound: (4-methylphenyl)methyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
C276-1093 Screening compound: (4-methylphenyl)methyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C276-1093
(4-methylphenyl)methyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-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

C276-1093

Molecular Formula

C22H20BrNO5 (C22 H20 BrNO5)

Compound Name

(4-methylphenyl)methyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

IUPAC name

(4-methylphenyl)methyl 4-(6-bromo-2H-13-benzodioxol-5-yl)-2-methyl-6-oxo-1456-tetrahydropyridine-3-carboxylate

SMILES

Cc1ccc(COC(C(C(C2)c(cc3OCOc3c3)c3Br)=C(C)NC2=O)=O)cc1

InChI

InChI=1S/C22H20BrNO5/c1-12-3-5-14(6-4-12)10-27-22(26)21-13(2)24-20(25)8-16(21)15-7-18-19(9-17(15)23)29-11-28-18/h3-7,9,16H,8,10-11H2,1-2H3,(H,24,25)/t16-/m0/s1

InChI Key

QDJWFYHUVFCMGN-INIZCTEOSA-N

MDL Number (MFCD)

MFCD06761478

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.31

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

3.981

Distribution Coefficient, logD

3.387

Water Solubility, LogSw

-4.17

Polar Surface Area

62.412

Acid Dissociation Constant (pKa)

6.93

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C276-1093 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 C276-1093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C276-1093?
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What is the minimum amount of C276-1093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C276-1093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C276-1093
  • 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 C276-1093 available by request