5438-0253 Screening compound: 2-(4-bromobenzoyl)-5-methyl-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

5438-0253 Screening compound: 2-(4-bromobenzoyl)-5-methyl-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
5438-0253 Screening compound: 2-(4-bromobenzoyl)-5-methyl-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5438-0253
2-(4-bromobenzoyl)-5-methyl-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

5438-0253

Molecular Formula

C16H16BrF3N2O2 (C16 H16 BrF3 N2 O2)

Compound Name

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

IUPAC name

2-(4-bromobenzoyl)-5-methyl-3-(trifluoromethyl)-33a4567-hexahydro-2H-indazol-3-ol

SMILES

CC(CC1)CC(C2(C(F)(F)F)O)C1=NN2C(c(cc1)ccc1Br)=O

InChI

InChI=1S/C16H16BrF3N2O2/c1-9-2-7-13-12(8-9)15(24,16(18,19)20)22(21-13)14(23)10-3-5-11(17)6-4-10/h3-6,9,12,24H,2,7-8H2,1H3

InChI Key

HXBUOUMGFKNLJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.21

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

4.393

Distribution Coefficient, logD

4.393

Water Solubility, LogSw

-4.29

Polar Surface Area

42.921

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with 5438-0253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5438-0253?
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What is the minimum amount of 5438-0253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5438-0253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5438-0253
  • 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 5438-0253 available by request