8004-0349 Screening compound: 3-nitrophenyl bicyclo[4.1.0]heptane-7-carboxylate

8004-0349 Screening compound: 3-nitrophenyl bicyclo[4.1.0]heptane-7-carboxylate
8004-0349 Screening compound: 3-nitrophenyl bicyclo[4.1.0]heptane-7-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-0349
3-nitrophenyl bicyclo[4.1.0]heptane-7-carboxylate

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

8004-0349

Molecular Formula

C14H15NO4 (C14 H15 NO4)

Compound Name

3-nitrophenyl bicyclo[4.1.0]heptane-7-carboxylate

IUPAC name

3-nitrophenyl bicyclo[4.1.0]heptane-7-carboxylate

SMILES

[O-][N+](c1cc(OC(C2C3C2CCCC3)=O)ccc1)=O

InChI

InChI=1S/C14H15NO4/c16-14(13-11-6-1-2-7-12(11)13)19-10-5-3-4-9(8-10)15(17)18/h3-5,8,11-13H,1-2,6-7H2

InChI Key

DEVYNXLGCKFLFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00432792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

261.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.663

Distribution Coefficient, logD

3.663

Water Solubility, LogSw

-3.97

Polar Surface Area

54.442

Acid Dissociation Constant (pKa)

20.34

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

8004-0349 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 8004-0349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-0349?
Check Price and Availability of 8004-0349, 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 8004-0349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-0349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-0349
  • 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 8004-0349 available by request