4533-0136 Screening compound: 5-bromo-3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one

4533-0136 Screening compound: 5-bromo-3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one
4533-0136 Screening compound: 5-bromo-3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4533-0136
5-bromo-3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one

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

4533-0136

Molecular Formula

C16H17BrN2O (C16 H17 BrN2 O)

Compound Name

5-bromo-3,6,6-trimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one

IUPAC name

5-bromo-366-trimethyl-1-phenyl-4567-tetrahydro-1H-indazol-4-one

SMILES

CC(C)(Cc(n(-c1ccccc1)nc1C)c1C1=O)C1Br

InChI

InChI=1S/C16H17BrN2O/c1-10-13-12(9-16(2,3)15(17)14(13)20)19(18-10)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3/t15-/m1/s1

InChI Key

NNZBZRNWLXMMSY-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01414013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.23

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.126

Distribution Coefficient, logD

3.126

Water Solubility, LogSw

-3.16

Polar Surface Area

27.708

Acid Dissociation Constant (pKa)

17.92

Base Dissociation Constant (pKb)

-3.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

4533-0136 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4533-0136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4533-0136?
Check Price and Availability of 4533-0136, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4533-0136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4533-0136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4533-0136
  • 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 4533-0136 available by request