6080-0072 Screening compound: 2-[(1R7S)-2-METHYL-35-DIOXO-4-AZATRICYCLO[5.2.1.0{26}]DEC-8-EN-4-YL]BENZOIC ACID

6080-0072 Screening compound: 2-[(1R7S)-2-METHYL-35-DIOXO-4-AZATRICYCLO[5.2.1.0{26}]DEC-8-EN-4-YL]BENZOIC ACID
6080-0072 Screening compound: 2-[(1R7S)-2-METHYL-35-DIOXO-4-AZATRICYCLO[5.2.1.0{26}]DEC-8-EN-4-YL]BENZOIC ACID alternative view

Chemical Structure Depiction of ChemDiv screening compound 6080-0072
2-[(1R7S)-2-METHYL-35-DIOXO-4-AZATRICYCLO[5.2.1.0{26}]DEC-8-EN-4-YL]BENZOIC 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

6080-0072

Molecular Formula

C17H15NO4 (C17 H15 NO4)

Compound Name

2-[(1R7S)-2-METHYL-35-DIOXO-4-AZATRICYCLO[5.2.1.0{26}]DEC-8-EN-4-YL]BENZOIC ACID

IUPAC name

2-[(1R7S)-2-methyl-35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl]benzoic acid

SMILES

CC([C@H]1C=C[C@@H]2C1)(C2C(N1c(cccc2)c2C(O)=O)=O)C1=O

InChI

InChI=1S/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)/t9-,10-,13?,17?/m0/s1

InChI Key

YVSRNXBYRZALSN-YRLKHWDYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.031

Distribution Coefficient, logD

-3.056

Water Solubility, LogSw

-2.85

Polar Surface Area

57.832

Acid Dissociation Constant (pKa)

2.31

Base Dissociation Constant (pKb)

-7.80

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.30

6080-0072 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 6080-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6080-0072?
Check Price and Availability of 6080-0072, 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 6080-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6080-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6080-0072
  • 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 6080-0072 available by request