0808-0112 Screening compound: 2-[(E)-{[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]imino}methyl]-4-nitrophenol

0808-0112 Screening compound: 2-[(E)-{[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]imino}methyl]-4-nitrophenol
0808-0112 Screening compound: 2-[(E)-{[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]imino}methyl]-4-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 0808-0112
2-[(E)-{[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]imino}methyl]-4-nitrophenol

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

0808-0112

Molecular Formula

C22H17N3O5 (C22 H17 N3 O5)

Compound Name

2-[(E)-{[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]imino}methyl]-4-nitrophenol

IUPAC name

2-[(E)-{[2-(4-ethoxyphenyl)-13-benzoxazol-5-yl]imino}methyl]-4-nitrophenol

SMILES

CCOc(cc1)ccc1-c1nc(cc(cc2)/N=C/c(cc(cc3)[N+]([O-])=O)c3O)c2o1

InChI

InChI=1S/C22H17N3O5/c1-2-29-18-7-3-14(4-8-18)22-24-19-12-16(5-10-21(19)30-22)23-13-15-11-17(25(27)28)6-9-20(15)26/h3-13,26H,2H2,1H3

InChI Key

NHYUFVNPTGEABR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00287883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.076

Distribution Coefficient, logD

3.225

Water Solubility, LogSw

-4.54

Polar Surface Area

82.229

Acid Dissociation Constant (pKa)

5.55

Base Dissociation Constant (pKb)

2.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

0808-0112 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 0808-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0808-0112?
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What is the minimum amount of 0808-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0808-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0808-0112
  • 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 0808-0112 available by request