1812-0656 Screening compound: 4-benzyl-2-[(E)-{[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-nitrophenol

1812-0656 Screening compound: 4-benzyl-2-[(E)-{[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-nitrophenol
1812-0656 Screening compound: 4-benzyl-2-[(E)-{[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 1812-0656
4-benzyl-2-[(E)-{[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-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

1812-0656

Molecular Formula

C27H18IN3O4 (C27 H18 IN3 O4)

Compound Name

4-benzyl-2-[(E)-{[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-nitrophenol

IUPAC name

4-benzyl-2-[(E)-{[2-(3-iodophenyl)-13-benzoxazol-5-yl]imino}methyl]-6-nitrophenol

SMILES

[O-][N+](c1cc(Cc2ccccc2)cc(/C=N/c(cc2)cc3c2oc(-c2cccc(I)c2)n3)c1O)=O

InChI

InChI=1S/C27H18IN3O4/c28-21-8-4-7-19(14-21)27-30-23-15-22(9-10-25(23)35-27)29-16-20-12-18(11-17-5-2-1-3-6-17)13-24(26(20)32)31(33)34/h1-10,12-16,32H,11H2

InChI Key

WZIYUUFCJFISFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01063275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.670

Distribution Coefficient, logD

5.868

Water Solubility, LogSw

-6.19

Polar Surface Area

73.464

Acid Dissociation Constant (pKa)

5.60

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.70

1812-0656 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1812-0656 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1812-0656?
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What is the minimum amount of 1812-0656 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1812-0656
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1812-0656
  • 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 1812-0656 available by request