4896-2095 Screening compound: 6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-2095 Screening compound: 6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-2095 Screening compound: 6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2095
6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)-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

4896-2095

Molecular Formula

C18H15N5O4S (C18 H15 N5 O4 S)

Compound Name

6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(2-methoxy-5-nitrophenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

COc(cc1)c(C2Oc3nc(SC)nnc3-c(cccc3)c3N2)cc1[N+]([O-])=O

InChI

InChI=1S/C18H15N5O4S/c1-26-14-8-7-10(23(24)25)9-12(14)16-19-13-6-4-3-5-11(13)15-17(27-16)20-18(28-2)22-21-15/h3-9,16,19H,1-2H3/t16-/m0/s1

InChI Key

QJMYEDFKBMGELE-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00615518

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.740

Distribution Coefficient, logD

3.740

Water Solubility, LogSw

-4.12

Polar Surface Area

93.309

Acid Dissociation Constant (pKa)

17.86

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4896-2095 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 4896-2095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2095?
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What is the minimum amount of 4896-2095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2095
  • 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 4896-2095 available by request