D040-0013 Screening compound: methyl 7-acetyl-1-(4-methoxyphenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3-carboxylate

D040-0013 Screening compound: methyl 7-acetyl-1-(4-methoxyphenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3-carboxylate
D040-0013 Screening compound: methyl 7-acetyl-1-(4-methoxyphenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0013
methyl 7-acetyl-1-(4-methoxyphenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3-carboxylate

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

D040-0013

Molecular Formula

C17H19N3O4S2 (C17 H19 N3 O4 S2)

Compound Name

methyl 7-acetyl-1-(4-methoxyphenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3-carboxylate

IUPAC name

methyl 7-acetyl-1-(4-methoxyphenyl)-89-dimethyl-46-dithia-129-triazaspiro[4.4]nona-27-diene-3-carboxylate

SMILES

CC(C(S1)=C(C)N(C)C11SC(C(OC)=O)=NN1c(cc1)ccc1OC)=O

InChI

InChI=1S/C17H19N3O4S2/c1-10-14(11(2)21)25-17(19(10)3)20(18-15(26-17)16(22)24-5)12-6-8-13(23-4)9-7-12/h6-9H,1-5H3/t17-/m0/s1

InChI Key

ZPXCVBGJSJEZHV-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD04222852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.921

Distribution Coefficient, logD

2.921

Water Solubility, LogSw

-3.32

Polar Surface Area

58.649

Acid Dissociation Constant (pKa)

24.20

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

References: we are preparing a list of scientific research reports with D040-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0013?
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What is the minimum amount of D040-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0013
  • 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 D040-0013 available by request