8004-9505 Screening compound: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetate

8004-9505 Screening compound: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetate
8004-9505 Screening compound: 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-9505
1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetate

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

8004-9505

Molecular Formula

C18H26N2O2S (C18 H26 N2 O2 S)

Compound Name

1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetate

IUPAC name

177-trimethylbicyclo[2.2.1]heptan-2-yl 2-[(46-dimethylpyrimidin-2-yl)sulfanyl]acetate

SMILES

CC(C)(C(CC1)C2)C1(C)C2OC(CSc1nc(C)cc(C)n1)=O

InChI

InChI=1S/C18H26N2O2S/c1-11-8-12(2)20-16(19-11)23-10-15(21)22-14-9-13-6-7-18(14,5)17(13,3)4/h8,13-14H,6-7,9-10H2,1-5H3

InChI Key

IIUKKJAZVWBOGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00738818

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.434

Distribution Coefficient, logD

4.434

Water Solubility, LogSw

-4.19

Polar Surface Area

37.229

Acid Dissociation Constant (pKa)

18.03

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

72.22

8004-9505 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 8004-9505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-9505?
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What is the minimum amount of 8004-9505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-9505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-9505
  • 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 8004-9505 available by request