1774-0027 Screening compound: phenyl (2E)-3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2-phenylprop-2-enoate

1774-0027 Screening compound: phenyl (2E)-3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2-phenylprop-2-enoate
1774-0027 Screening compound: phenyl (2E)-3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2-phenylprop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1774-0027
phenyl (2E)-3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2-phenylprop-2-enoate

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

1774-0027

Molecular Formula

C29H21BrN2O2 (C29 H21 BrN2 O2)

Compound Name

phenyl (2E)-3-{1-[(4-bromophenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2-phenylprop-2-enoate

IUPAC name

phenyl (2E)-3-{1-[(4-bromophenyl)methyl]-1H-13-benzodiazol-2-yl}-2-phenylprop-2-enoate

SMILES

O=C(/C(/c1ccccc1)=C/c1nc(cccc2)c2n1Cc(cc1)ccc1Br)Oc1ccccc1

InChI

InChI=1S/C29H21BrN2O2/c30-23-17-15-21(16-18-23)20-32-27-14-8-7-13-26(27)31-28(32)19-25(22-9-3-1-4-10-22)29(33)34-24-11-5-2-6-12-24/h1-19H,20H2

InChI Key

VALCSNQYXCNNKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01537128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.492

Distribution Coefficient, logD

7.492

Water Solubility, LogSw

-6.15

Polar Surface Area

31.250

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

1.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.40

1774-0027 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1774-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1774-0027?
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What is the minimum amount of 1774-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1774-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1774-0027
  • 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 1774-0027 available by request