1731-0776 Screening compound: 4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one

1731-0776 Screening compound: 4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one
1731-0776 Screening compound: 4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1731-0776
4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-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

1731-0776

Molecular Formula

C8H8Cl2O (C8 H8 Cl2 O)

Compound Name

4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one

IUPAC name

4-(dichloromethyl)-4-methylcyclohexa-25-dien-1-one

SMILES

CC(C(Cl)Cl)(C=C1)C=CC1=O

InChI

InChI=1S/C8H8Cl2O/c1-8(7(9)10)4-2-6(11)3-5-8/h2-5,7H,1H3

InChI Key

MJRRCEHODULPAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00019435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

191.06

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

1.926

Distribution Coefficient, logD

1.926

Water Solubility, LogSw

-1.63

Polar Surface Area

13.780

Acid Dissociation Constant (pKa)

25.19

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

1731-0776 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1731-0776 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1731-0776?
Check Price and Availability of 1731-0776, 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 1731-0776 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1731-0776
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1731-0776
  • 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 1731-0776 available by request