0080-0033 Screening compound: 5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3-methylbutanoate

0080-0033 Screening compound: 5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3-methylbutanoate
0080-0033 Screening compound: 5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3-methylbutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0080-0033
5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3-methylbutanoate

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

0080-0033

Molecular Formula

C27H38N2O7 (C27 H38 N2 O7)

Compound Name

5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3-methylbutanoate

IUPAC name

5-hydroxy-22-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-34-dihydro-2H-1-benzopyran-3-yl 3-methylbutanoate

SMILES

CC(C)CC(OC(C1N2CCOCC2)C(C)(C)Oc2c1c(O)c(/C=C/C(N1CCOCC1)=O)cc2)=O

InChI

InChI=1S/C27H38N2O7/c1-18(2)17-22(31)35-26-24(29-11-15-34-16-12-29)23-20(36-27(26,3)4)7-5-19(25(23)32)6-8-21(30)28-9-13-33-14-10-28/h5-8,18,24,26,32H,9-17H2,1-4H3

InChI Key

HABFVMRKJUPSNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00309909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.676

Distribution Coefficient, logD

2.644

Water Solubility, LogSw

-2.72

Polar Surface Area

76.083

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

6.23

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.00

0080-0033 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0080-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 0080-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0080-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0080-0033
  • 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 0080-0033 available by request