8016-6008 Screening compound: N~1~-(8-bromo-3-nitrodibenzo[b,f]oxepin-1-yl)-N~1~-methylacetamide

8016-6008 Screening compound: N~1~-(8-bromo-3-nitrodibenzo[b,f]oxepin-1-yl)-N~1~-methylacetamide
8016-6008 Screening compound: N~1~-(8-bromo-3-nitrodibenzo[b,f]oxepin-1-yl)-N~1~-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6008
N~1~-(8-bromo-3-nitrodibenzo[b,f]oxepin-1-yl)-N~1~-methylacetamide

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

8016-6008

Molecular Formula

C17H13BrN2O4 (C17 H13 BrN2 O4)

Compound Name

N~1~-(8-bromo-3-nitrodibenzo[b,f]oxepin-1-yl)-N~1~-methylacetamide

IUPAC name

N-{13-bromo-5-nitro-2-oxatricyclo[9.4.0.0^{38}]pentadeca-1(15)35791113-heptaen-7-yl}-N-methylacetamide

SMILES

CC(N(C)c1cc([N+]([O-])=O)cc2c1C=Cc(cc(cc1)Br)c1O2)=O

InChI

InChI=1S/C17H13BrN2O4/c1-10(21)19(2)15-8-13(20(22)23)9-17-14(15)5-3-11-7-12(18)4-6-16(11)24-17/h3-9H,1-2H3

InChI Key

XBDDDEPFGBZNEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.21

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.766

Distribution Coefficient, logD

3.766

Water Solubility, LogSw

-4.18

Polar Surface Area

56.572

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

-7.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.76

8016-6008 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 8016-6008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6008?
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What is the minimum amount of 8016-6008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6008
  • 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 8016-6008 available by request