8008-8747 Screening compound: 1,3-di-tert-butyl 2-{4-[1,3-bis(tert-butoxy)-2-nitro-1,3-dioxopropan-2-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl}-2-nitropropanedioate

8008-8747 Screening compound: 1,3-di-tert-butyl 2-{4-[1,3-bis(tert-butoxy)-2-nitro-1,3-dioxopropan-2-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl}-2-nitropropanedioate
8008-8747 Screening compound: 1,3-di-tert-butyl 2-{4-[1,3-bis(tert-butoxy)-2-nitro-1,3-dioxopropan-2-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl}-2-nitropropanedioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-8747
1,3-di-tert-butyl 2-{4-[1,3-bis(tert-butoxy)-2-nitro-1,3-dioxopropan-2-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl}-2-nitropropanedioate

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

8008-8747

Molecular Formula

C27H42N6O12 (C27 H42 N6 O12)

Compound Name

1,3-di-tert-butyl 2-{4-[1,3-bis(tert-butoxy)-2-nitro-1,3-dioxopropan-2-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl}-2-nitropropanedioate

IUPAC name

13-di-tert-butyl 2-{4-[13-bis(tert-butoxy)-2-nitro-13-dioxopropan-2-yl]-6-(dimethylamino)-135-triazin-2-yl}-2-nitropropanedioate

SMILES

CC(C)(C)OC(C(C(OC(C)(C)C)=O)(c1nc(C(C(OC(C)(C)C)=O)(C(OC(C)(C)C)=O)[N+]([O-])=O)nc(N(C)C)n1)[N+]([O-])=O)=O

InChI

InChI=1S/C27H42N6O12/c1-22(2,3)42-17(34)26(32(38)39,18(35)43-23(4,5)6)15-28-16(30-21(29-15)31(13)14)27(33(40)41,19(36)44-24(7,8)9)20(37)45-25(10,11)12/h1-14H3

InChI Key

FIOCJOSTNHVLHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01460220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.66

Hydrogen Bond Acceptors Count

23.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

18

Partition Coefficient, logP

5.806

Distribution Coefficient, logD

5.806

Water Solubility, LogSw

-5.36

Polar Surface Area

177.164

Acid Dissociation Constant (pKa)

22.01

Base Dissociation Constant (pKb)

-6.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

74.10

References: we are preparing a list of scientific research reports with 8008-8747 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8008-8747 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-8747
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-8747
  • 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 8008-8747 available by request