K781-8112 Screening compound: 4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid

K781-8112 Screening compound: 4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid
K781-8112 Screening compound: 4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-8112
4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid

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

K781-8112

Molecular Formula

C17H14FN3O8S (C17 H14 FN3 O8 S)

Compound Name

4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid

IUPAC name

4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-35-dinitrobenzoic acid

SMILES

[O-][N+](c1cc(C(O)=O)cc([N+]([O-])=O)c1NC(CSCc1cc(F)ccc1)C(O)=O)=O

InChI

InChI=1S/C17H14FN3O8S/c18-11-3-1-2-9(4-11)7-30-8-12(17(24)25)19-15-13(20(26)27)5-10(16(22)23)6-14(15)21(28)29/h1-6,12,19H,7-8H2,(H,22,23)(H,24,25)/t12-/m0/s1

InChI Key

WGAMWRWVQXBSCT-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD02938040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.38

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.341

Distribution Coefficient, logD

-1.968

Water Solubility, LogSw

-2.49

Polar Surface Area

131.685

Acid Dissociation Constant (pKa)

3.09

Base Dissociation Constant (pKb)

-8.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

References: we are preparing a list of scientific research reports with K781-8112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-8112?
Check Price and Availability of K781-8112, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K781-8112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-8112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-8112
  • 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 K781-8112 available by request