4896-3653 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol

4896-3653 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol
4896-3653 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3653
4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol

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

4896-3653

Molecular Formula

C19H15N5O4S (C19 H15 N5 O4 S)

Compound Name

4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-nitrophenol

IUPAC name

2-nitro-4-[5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenol

SMILES

C=CCSc1nnc(-c(cccc2)c2NC(c(cc2)cc([N+]([O-])=O)c2O)O2)c2n1

InChI

InChI=1S/C19H15N5O4S/c1-2-9-29-19-21-18-16(22-23-19)12-5-3-4-6-13(12)20-17(28-18)11-7-8-15(25)14(10-11)24(26)27/h2-8,10,17,20,25H,1,9H2/t17-/m0/s1

InChI Key

PQNBKZNBWRDGOQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01929805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.123

Distribution Coefficient, logD

3.337

Water Solubility, LogSw

-4.10

Polar Surface Area

101.926

Acid Dissociation Constant (pKa)

6.69

Base Dissociation Constant (pKb)

-1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.50

References: we are preparing a list of scientific research reports with 4896-3653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3653?
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What is the minimum amount of 4896-3653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3653
  • 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 4896-3653 available by request