1287-0176 Screening compound: 3,4-dibromo-2-[(E)-({2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl}imino)methyl]-6-ethoxyphenol

1287-0176 Screening compound: 3,4-dibromo-2-[(E)-({2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl}imino)methyl]-6-ethoxyphenol
1287-0176 Screening compound: 3,4-dibromo-2-[(E)-({2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl}imino)methyl]-6-ethoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 1287-0176
3,4-dibromo-2-[(E)-({2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl}imino)methyl]-6-ethoxyphenol

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

1287-0176

Molecular Formula

C24H21Br2N3O3 (C24 H21 Br2 N3 O3)

Compound Name

3,4-dibromo-2-[(E)-({2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl}imino)methyl]-6-ethoxyphenol

IUPAC name

34-dibromo-2-[(E)-({2-[4-(dimethylamino)phenyl]-13-benzoxazol-5-yl}imino)methyl]-6-ethoxyphenol

SMILES

CCOc(c(O)c1/C=N/c(cc2)cc3c2oc(-c(cc2)ccc2N(C)C)n3)cc(Br)c1Br

InChI

InChI=1S/C24H21Br2N3O3/c1-4-31-21-12-18(25)22(26)17(23(21)30)13-27-15-7-10-20-19(11-15)28-24(32-20)14-5-8-16(9-6-14)29(2)3/h5-13,30H,4H2,1-3H3

InChI Key

VDYYNOBDHCZMQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01076844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.587

Distribution Coefficient, logD

6.283

Water Solubility, LogSw

-5.66

Polar Surface Area

50.670

Acid Dissociation Constant (pKa)

7.39

Base Dissociation Constant (pKb)

4.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

1287-0176 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 1287-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1287-0176?
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What is the minimum amount of 1287-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1287-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1287-0176
  • 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 1287-0176 available by request