1231-0087 Screening compound: 4-{[2-methyl-6-oxo-5-(propan-2-yl)cyclohex-1-en-1-yl]methyl}phenyl benzoate

1231-0087 Screening compound: 4-{[2-methyl-6-oxo-5-(propan-2-yl)cyclohex-1-en-1-yl]methyl}phenyl benzoate
1231-0087 Screening compound: 4-{[2-methyl-6-oxo-5-(propan-2-yl)cyclohex-1-en-1-yl]methyl}phenyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1231-0087
4-{[2-methyl-6-oxo-5-(propan-2-yl)cyclohex-1-en-1-yl]methyl}phenyl benzoate

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

1231-0087

Molecular Formula

C24H26O3 (C24 H26 O3)

Compound Name

4-{[2-methyl-6-oxo-5-(propan-2-yl)cyclohex-1-en-1-yl]methyl}phenyl benzoate

IUPAC name

4-{[2-methyl-6-oxo-5-(propan-2-yl)cyclohex-1-en-1-yl]methyl}phenyl benzoate

SMILES

CC(C)C(CCC(C)=C1Cc(cc2)ccc2OC(c2ccccc2)=O)C1=O

InChI

InChI=1S/C24H26O3/c1-16(2)21-14-9-17(3)22(23(21)25)15-18-10-12-20(13-11-18)27-24(26)19-7-5-4-6-8-19/h4-8,10-13,16,21H,9,14-15H2,1-3H3/t21-/m0/s1

InChI Key

UWLCFAYYRGTZDE-NRFANRHFSA-N

MDL Number (MFCD)

MFCD00843884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.722

Distribution Coefficient, logD

5.722

Water Solubility, LogSw

-5.67

Polar Surface Area

33.683

Acid Dissociation Constant (pKa)

21.60

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

1231-0087 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1231-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1231-0087?
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What is the minimum amount of 1231-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1231-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1231-0087
  • 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 1231-0087 available by request