8012-6930 Screening compound: (3Z)-6-(ethanesulfonyl)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

8012-6930 Screening compound: (3Z)-6-(ethanesulfonyl)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
8012-6930 Screening compound: (3Z)-6-(ethanesulfonyl)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6930
(3Z)-6-(ethanesulfonyl)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

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

8012-6930

Molecular Formula

C18H14FNO5S (C18 H14 FNO5 S)

Compound Name

(3Z)-6-(ethanesulfonyl)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

IUPAC name

(3Z)-6-(ethanesulfonyl)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-34-dihydro-2H-14-benzoxazin-2-one

SMILES

CCS(c(cc1)cc(N/C2=C\C(c(cc3)ccc3F)=O)c1OC2=O)(=O)=O

InChI

InChI=1S/C18H14FNO5S/c1-2-26(23,24)13-7-8-17-14(9-13)20-15(18(22)25-17)10-16(21)11-3-5-12(19)6-4-11/h3-10,20H,2H2,1H3

InChI Key

QKICUSRAMZICAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03034723

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.376

Distribution Coefficient, logD

2.372

Water Solubility, LogSw

-2.96

Polar Surface Area

74.431

Acid Dissociation Constant (pKa)

9.45

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

8012-6930 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-6930 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6930?
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What is the minimum amount of 8012-6930 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6930
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6930
  • 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 8012-6930 available by request