1688-0117 Screening compound: 2-[(E)-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]amino]-4-tert-butyl-6-chlorophenol

1688-0117 Screening compound: 2-[(E)-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]amino]-4-tert-butyl-6-chlorophenol
1688-0117 Screening compound: 2-[(E)-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]amino]-4-tert-butyl-6-chlorophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 1688-0117
2-[(E)-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]amino]-4-tert-butyl-6-chlorophenol

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

1688-0117

Molecular Formula

C19H21BrClNO3 (C19 H21 BrClNO3)

Compound Name

2-[(E)-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]amino]-4-tert-butyl-6-chlorophenol

IUPAC name

2-[(E)-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]amino]-4-tert-butyl-6-chlorophenol

SMILES

CCOc(cc(cc1/C=N/c(cc(C(C)(C)C)cc2Cl)c2O)Br)c1O

InChI

InChI=1S/C19H21BrClNO3/c1-5-25-16-9-13(20)6-11(17(16)23)10-22-15-8-12(19(2,3)4)7-14(21)18(15)24/h6-10,23-24H,5H2,1-4H3

InChI Key

IHRBIIRXMWOESM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01040421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.74

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.673

Distribution Coefficient, logD

5.457

Water Solubility, LogSw

-6.03

Polar Surface Area

45.837

Acid Dissociation Constant (pKa)

6.21

Base Dissociation Constant (pKb)

3.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

1688-0117 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1688-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1688-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1688-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1688-0117
  • 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 1688-0117 available by request