8640-0199 Screening compound: 2-[1-(2-chlorobenzyl)-6,6-dimethyl-2,4-dioxo-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetic acid

8640-0199 Screening compound: 2-[1-(2-chlorobenzyl)-6,6-dimethyl-2,4-dioxo-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetic acid
8640-0199 Screening compound: 2-[1-(2-chlorobenzyl)-6,6-dimethyl-2,4-dioxo-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0199
2-[1-(2-chlorobenzyl)-6,6-dimethyl-2,4-dioxo-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetic acid

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

8640-0199

Molecular Formula

C20H19ClN2O5S (C20 H19 ClN2 O5 S)

Compound Name

2-[1-(2-chlorobenzyl)-6,6-dimethyl-2,4-dioxo-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl]acetic acid

IUPAC name

2-{6-[(2-chlorophenyl)methyl]-1212-dimethyl-35-dioxo-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-4-yl}acetic acid

SMILES

CC(C)(C1)OCc2c1c(C(N(CC(O)=O)C(N1Cc(cccc3)c3Cl)=O)=O)c1s2

InChI

InChI=1S/C20H19ClN2O5S/c1-20(2)7-12-14(10-28-20)29-18-16(12)17(26)22(9-15(24)25)19(27)23(18)8-11-5-3-4-6-13(11)21/h3-6H,7-10H2,1-2H3,(H,24,25)

InChI Key

SNKQVZGPXSQYCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.9

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.921

Distribution Coefficient, logD

-1.107

Water Solubility, LogSw

-3.20

Polar Surface Area

67.991

Acid Dissociation Constant (pKa)

3.37

Base Dissociation Constant (pKb)

-11.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

8640-0199 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8640-0199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0199?
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What is the minimum amount of 8640-0199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0199
  • 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 8640-0199 available by request