7404-0013 Screening compound: 4-({3,8-dimethyl-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl}oxy)-7-nitro-2,1,3-benzoxadiazole

7404-0013 Screening compound: 4-({3,8-dimethyl-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl}oxy)-7-nitro-2,1,3-benzoxadiazole
7404-0013 Screening compound: 4-({3,8-dimethyl-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl}oxy)-7-nitro-2,1,3-benzoxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 7404-0013
4-({3,8-dimethyl-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl}oxy)-7-nitro-2,1,3-benzoxadiazole

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

7404-0013

Molecular Formula

C16H14N4O6 (C16 H14 N4 O6)

Compound Name

4-({3,8-dimethyl-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl}oxy)-7-nitro-2,1,3-benzoxadiazole

IUPAC name

4-({38-dimethyl-1H3H5H-[13]dioxepino[56-c]pyridin-9-yl}oxy)-7-nitro-213-benzoxadiazole

SMILES

CC(OCc1cnc2C)OCc1c2Oc(c1nonc11)ccc1[N+]([O-])=O

InChI

InChI=1S/C16H14N4O6/c1-8-16(11-7-24-9(2)23-6-10(11)5-17-8)25-13-4-3-12(20(21)22)14-15(13)19-26-18-14/h3-5,9H,6-7H2,1-2H3/t9-/m1/s1

InChI Key

BQGLRUKEAKCNLI-SECBINFHSA-N

MDL Number (MFCD)

MFCD14712526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.31

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.461

Distribution Coefficient, logD

2.461

Water Solubility, LogSw

-2.43

Polar Surface Area

104.740

Acid Dissociation Constant (pKa)

24.35

Base Dissociation Constant (pKb)

3.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

7404-0013 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7404-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7404-0013?
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What is the minimum amount of 7404-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7404-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7404-0013
  • 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 7404-0013 available by request