8012-9083 Screening compound: 2-(diethylamino)ethyl 4-{[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate

8012-9083 Screening compound: 2-(diethylamino)ethyl 4-{[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate
8012-9083 Screening compound: 2-(diethylamino)ethyl 4-{[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9083
2-(diethylamino)ethyl 4-{[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate

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

8012-9083

Molecular Formula

C20H26N4O4S (C20 H26 N4 O4 S)

Compound Name

2-(diethylamino)ethyl 4-{[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]amino}benzoate

IUPAC name

2-(diethylamino)ethyl 4-{[(13-dimethyl-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]amino}benzoate

SMILES

CCN(CC)CCOC(c(cc1)ccc1NC=C(C(N(C)C(N1C)=S)=O)C1=O)=O

InChI

InChI=1S/C20H26N4O4S/c1-5-24(6-2)11-12-28-19(27)14-7-9-15(10-8-14)21-13-16-17(25)22(3)20(29)23(4)18(16)26/h7-10,13,21H,5-6,11-12H2,1-4H3

InChI Key

RXNHXLIWFBVSEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02995416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.768

Distribution Coefficient, logD

0.799

Water Solubility, LogSw

-2.41

Polar Surface Area

67.878

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

8.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with 8012-9083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9083?
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What is the minimum amount of 8012-9083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9083
  • 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 8012-9083 available by request