4607-0191 Screening compound: 2-(3-bromobenzoyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

4607-0191 Screening compound: 2-(3-bromobenzoyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
4607-0191 Screening compound: 2-(3-bromobenzoyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4607-0191
2-(3-bromobenzoyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

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

4607-0191

Molecular Formula

C15H14BrF3N2O2 (C15 H14 BrF3 N2 O2)

Compound Name

2-(3-bromobenzoyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

IUPAC name

2-(3-bromobenzoyl)-3-(trifluoromethyl)-33a4567-hexahydro-2H-indazol-3-ol

SMILES

OC1(C(F)(F)F)N(C(c2cccc(Br)c2)=O)N=C2C1CCCC2

InChI

InChI=1S/C15H14BrF3N2O2/c16-10-5-3-4-9(8-10)13(22)21-14(23,15(17,18)19)11-6-1-2-7-12(11)20-21/h3-5,8,11,23H,1-2,6-7H2

InChI Key

UIHYJGUXVZAWCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02162527

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.19

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.952

Distribution Coefficient, logD

3.952

Water Solubility, LogSw

-3.94

Polar Surface Area

42.921

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

1.86

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.70

References: we are preparing a list of scientific research reports with 4607-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4607-0191?
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What is the minimum amount of 4607-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4607-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4607-0191
  • 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 4607-0191 available by request