5617-0751 Screening compound: 3-(hexylsulfanyl)-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5617-0751 Screening compound: 3-(hexylsulfanyl)-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5617-0751 Screening compound: 3-(hexylsulfanyl)-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5617-0751
3-(hexylsulfanyl)-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

5617-0751

Molecular Formula

C20H21N5O4S (C20 H21 N5 O4 S)

Compound Name

3-(hexylsulfanyl)-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-(hexylsulfanyl)-9-(5-nitrofuran-2-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCCCCCSc1nnc(-c(cccc2)c2NC(c2ccc([N+]([O-])=O)o2)O2)c2n1

InChI

InChI=1S/C20H21N5O4S/c1-2-3-4-7-12-30-20-22-19-17(23-24-20)13-8-5-6-9-14(13)21-18(29-19)15-10-11-16(28-15)25(26)27/h5-6,8-11,18,21H,2-4,7,12H2,1H3/t18-/m0/s1

InChI Key

XJXRFKFTTOTJGI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02377491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.268

Distribution Coefficient, logD

5.268

Water Solubility, LogSw

-5.13

Polar Surface Area

94.958

Acid Dissociation Constant (pKa)

16.52

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

References: we are preparing a list of scientific research reports with 5617-0751 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5617-0751?
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What is the minimum amount of 5617-0751 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5617-0751
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5617-0751
  • 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 5617-0751 available by request