8017-6080 Screening compound: methyl 3-nitrodibenzo[b,f]oxepine-1-carboxylate

8017-6080 Screening compound: methyl 3-nitrodibenzo[b,f]oxepine-1-carboxylate
8017-6080 Screening compound: methyl 3-nitrodibenzo[b,f]oxepine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6080
methyl 3-nitrodibenzo[b,f]oxepine-1-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

8017-6080

Molecular Formula

C16H11NO5 (C16 H11 NO5)

Compound Name

methyl 3-nitrodibenzo[b,f]oxepine-1-carboxylate

IUPAC name

methyl 5-nitro-2-oxatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)4691214-heptaene-7-carboxylate

SMILES

COC(c1cc([N+]([O-])=O)cc2c1C=Cc(cccc1)c1O2)=O

InChI

InChI=1S/C16H11NO5/c1-21-16(18)13-8-11(17(19)20)9-15-12(13)7-6-10-4-2-3-5-14(10)22-15/h2-9H,1H3

InChI Key

MUYZSHGCIHLPAM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06616858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.27

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.834

Distribution Coefficient, logD

3.834

Water Solubility, LogSw

-4.13

Polar Surface Area

61.938

Acid Dissociation Constant (pKa)

33.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

8017-6080 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8017-6080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6080?
Check Price and Availability of 8017-6080, 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 8017-6080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6080
  • 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 8017-6080 available by request