8010-0947 Screening compound: (1S,4R)-3-[(2-propynyloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

8010-0947 Screening compound: (1S,4R)-3-[(2-propynyloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
8010-0947 Screening compound: (1S,4R)-3-[(2-propynyloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-0947
(1S,4R)-3-[(2-propynyloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic 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

8010-0947

Molecular Formula

C12H12O4 (C12 H12 O4)

Compound Name

(1S,4R)-3-[(2-propynyloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

IUPAC name

(1S4R)-3-[(prop-2-yn-1-yloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

SMILES

C#CCOC(C([C@H]1C=C[C@@H]2C1)C2C(O)=O)=O

InChI

InChI=1S/C12H12O4/c1-2-5-16-12(15)10-8-4-3-7(6-8)9(10)11(13)14/h1,3-4,7-10H,5-6H2,(H,13,14)/t7-,8-,9?,10?/m0/s1

InChI Key

MVLXYYBXGPWHBX-DKEVHCRPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

220.22

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.406

Distribution Coefficient, logD

-1.239

Water Solubility, LogSw

-1.29

Polar Surface Area

50.539

Acid Dissociation Constant (pKa)

4.76

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

8010-0947 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

Human Proteases Annotated Library (2868 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8010-0947 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8010-0947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-0947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-0947
  • 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 8010-0947 available by request