1550-0249 Screening compound: (E)-N-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}-1-(4-nitrophenyl)methanimine

1550-0249 Screening compound: (E)-N-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}-1-(4-nitrophenyl)methanimine
1550-0249 Screening compound: (E)-N-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}-1-(4-nitrophenyl)methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 1550-0249
(E)-N-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}-1-(4-nitrophenyl)methanimine

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

1550-0249

Molecular Formula

C21H14ClN3O3 (C21 H14 ClN3 O3)

Compound Name

(E)-N-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}-1-(4-nitrophenyl)methanimine

IUPAC name

(E)-N-{2-[(4-chlorophenyl)methyl]-13-benzoxazol-5-yl}-1-(4-nitrophenyl)methanimine

SMILES

[O-][N+](c1ccc(/C=N/c(cc2)cc3c2oc(Cc(cc2)ccc2Cl)n3)cc1)=O

InChI

InChI=1S/C21H14ClN3O3/c22-16-5-1-14(2-6-16)11-21-24-19-12-17(7-10-20(19)28-21)23-13-15-3-8-18(9-4-15)25(26)27/h1-10,12-13H,11H2

InChI Key

QQSBQJVTIPFQJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01246116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.81

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.429

Distribution Coefficient, logD

5.423

Water Solubility, LogSw

-6.33

Polar Surface Area

58.223

Acid Dissociation Constant (pKa)

31.25

Base Dissociation Constant (pKb)

5.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

1550-0249 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1550-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1550-0249?
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What is the minimum amount of 1550-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1550-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1550-0249
  • 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 1550-0249 available by request