Y021-0941 Screening compound: methyl 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)acetate

Y021-0941 Screening compound: methyl 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)acetate
Y021-0941 Screening compound: methyl 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-0941
methyl 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)acetate

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

Y021-0941

Molecular Formula

C12H13NO4 (C12 H13 NO4)

Compound Name

methyl 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)acetate

IUPAC name

methyl 2-(4-oxo-2345-tetrahydro-15-benzoxazepin-3-yl)acetate

SMILES

COC(CC(COc(cccc1)c1N1)C1=O)=O

InChI

InChI=1S/C12H13NO4/c1-16-11(14)6-8-7-17-10-5-3-2-4-9(10)13-12(8)15/h2-5,8H,6-7H2,1H3,(H,13,15)/t8-/m0/s1

InChI Key

LXYQYRHUAUEDDG-QMMMGPOBSA-N

MDL Number (MFCD)

MFCD13817366

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

235.24

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.266

Distribution Coefficient, logD

1.266

Water Solubility, LogSw

-1.80

Polar Surface Area

54.475

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-2.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

Y021-0941 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with Y021-0941 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-0941?
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What is the minimum amount of Y021-0941 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-0941
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-0941
  • 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 Y021-0941 available by request