8013-3628 Screening compound: 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

8013-3628 Screening compound: 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
8013-3628 Screening compound: 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3628
4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

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

8013-3628

Molecular Formula

C19H15F3N2O (C19 H15 F3 N2 O)

Compound Name

4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

IUPAC name

7-[4-(trifluoromethoxy)phenyl]-28-diazatricyclo[8.4.0.0^{26}]tetradeca-1(14)351012-pentaene

SMILES

FC(Oc1ccc(C2NCc(cccc3)c3-n3c2ccc3)cc1)(F)F

InChI

InChI=1S/C19H15F3N2O/c20-19(21,22)25-15-9-7-13(8-10-15)18-17-6-3-11-24(17)16-5-2-1-4-14(16)12-23-18/h1-11,18,23H,12H2/t18-/m1/s1

InChI Key

JJEXDQGGUVTJJC-GOSISDBHSA-N

MDL Number (MFCD)

MFCD03766219

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

344.34

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.692

Distribution Coefficient, logD

2.846

Water Solubility, LogSw

-4.67

Polar Surface Area

19.981

Acid Dissociation Constant (pKa)

25.26

Base Dissociation Constant (pKb)

9.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.79

8013-3628 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-3628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3628?
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What is the minimum amount of 8013-3628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3628
  • 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 8013-3628 available by request