8013-2094 Screening compound: 1,3-di-tert-butyl 2-{[1,2,3,4]tetrazolo[5,1-a]phthalazin-6-yl}propanedioate

8013-2094 Screening compound: 1,3-di-tert-butyl 2-{[1,2,3,4]tetrazolo[5,1-a]phthalazin-6-yl}propanedioate
8013-2094 Screening compound: 1,3-di-tert-butyl 2-{[1,2,3,4]tetrazolo[5,1-a]phthalazin-6-yl}propanedioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2094
1,3-di-tert-butyl 2-{[1,2,3,4]tetrazolo[5,1-a]phthalazin-6-yl}propanedioate

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

8013-2094

Molecular Formula

C19H23N5O4 (C19 H23 N5 O4)

Compound Name

1,3-di-tert-butyl 2-{[1,2,3,4]tetrazolo[5,1-a]phthalazin-6-yl}propanedioate

IUPAC name

13-di-tert-butyl 2-{[1234]tetrazolo[51-a]phthalazin-6-yl}propanedioate

SMILES

CC(C)(C)OC(C(C(OC(C)(C)C)=O)c1nn2nnnc2c2c1cccc2)=O

InChI

InChI=1S/C19H23N5O4/c1-18(2,3)27-16(25)13(17(26)28-19(4,5)6)14-11-9-7-8-10-12(11)15-20-22-23-24(15)21-14/h7-10,13H,1-6H3

InChI Key

UBADANPFIJBYAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04220874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.979

Distribution Coefficient, logD

3.979

Water Solubility, LogSw

-4.15

Polar Surface Area

87.436

Acid Dissociation Constant (pKa)

11.66

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.40

8013-2094 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-2094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2094?
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What is the minimum amount of 8013-2094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2094
  • 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 8013-2094 available by request