8011-9698 Screening compound: methyl 2-[(2,4-dinitro-6-phenylmethanesulfinylphenyl)formamido]acetate

8011-9698 Screening compound: methyl 2-[(2,4-dinitro-6-phenylmethanesulfinylphenyl)formamido]acetate
8011-9698 Screening compound: methyl 2-[(2,4-dinitro-6-phenylmethanesulfinylphenyl)formamido]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-9698
methyl 2-[(2,4-dinitro-6-phenylmethanesulfinylphenyl)formamido]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

8011-9698

Molecular Formula

C17H15N3O8S (C17 H15 N3 O8 S)

Compound Name

methyl 2-[(2,4-dinitro-6-phenylmethanesulfinylphenyl)formamido]acetate

IUPAC name

methyl 2-[(24-dinitro-6-phenylmethanesulfinylphenyl)formamido]acetate

SMILES

COC(CNC(c(c([N+]([O-])=O)cc([N+]([O-])=O)c1)c1S(Cc1ccccc1)=O)=O)=O

InChI

InChI=1S/C17H17N3O8S/c1-28-15(21)9-18-17(22)16-13(20(25)26)7-12(19(23)24)8-14(16)29(27)10-11-5-3-2-4-6-11/h2-8H,9-10,29H2,1H3,(H,18,22)

InChI Key

AVURSUJRCUNIAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02933447

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.39

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.488

Distribution Coefficient, logD

1.485

Water Solubility, LogSw

-2.55

Polar Surface Area

127.105

Acid Dissociation Constant (pKa)

9.52

Base Dissociation Constant (pKb)

-6.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

8011-9698 in Drug Discovery

Included in Screening Libraries

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8011-9698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-9698?
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What is the minimum amount of 8011-9698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-9698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-9698
  • 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 8011-9698 available by request