3453-0486 Screening compound: ethyl 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

3453-0486 Screening compound: ethyl 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
3453-0486 Screening compound: ethyl 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-0486
ethyl 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

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

3453-0486

Molecular Formula

C15H17F3N2O5S (C15 H17 F3 N2 O5 S)

Compound Name

ethyl 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

IUPAC name

ethyl 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-13-diazinane-5-carboxylate

SMILES

CCOC(C(C(c(cc1)cc(OC)c1O)NC(N1)=S)C1(C(F)(F)F)O)=O

InChI

InChI=1S/C15H17F3N2O5S/c1-3-25-12(22)10-11(7-4-5-8(21)9(6-7)24-2)19-13(26)20-14(10,23)15(16,17)18/h4-6,10-11,21,23H,3H2,1-2H3,(H2,19,20,26)

InChI Key

FOVJPTLXAWJHNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02332306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.758

Distribution Coefficient, logD

1.753

Water Solubility, LogSw

-2.42

Polar Surface Area

85.070

Acid Dissociation Constant (pKa)

9.35

Base Dissociation Constant (pKb)

-5.89

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

46.70

3453-0486 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3453-0486 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-0486?
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What is the minimum amount of 3453-0486 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-0486
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-0486
  • 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 3453-0486 available by request