8018-5105 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-methyl-1H-1,2,3,4-tetraazol-5-yl)amine

8018-5105 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-methyl-1H-1,2,3,4-tetraazol-5-yl)amine
8018-5105 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-methyl-1H-1,2,3,4-tetraazol-5-yl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-5105
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-methyl-1H-1,2,3,4-tetraazol-5-yl)amine

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

8018-5105

Molecular Formula

C10H11N5O2 (C10 H11 N5 O2)

Compound Name

N-(1,3-benzodioxol-5-ylmethyl)-N-(1-methyl-1H-1,2,3,4-tetraazol-5-yl)amine

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-1-methyl-1H-1234-tetrazol-5-amine

SMILES

Cn1nnnc1NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C10H11N5O2/c1-15-10(12-13-14-15)11-5-7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,11,12,14)

InChI Key

ZPSGBQKUMXPKFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07174096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

233.23

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.723

Distribution Coefficient, logD

0.723

Water Solubility, LogSw

-1.84

Polar Surface Area

69.257

Acid Dissociation Constant (pKa)

17.92

Base Dissociation Constant (pKb)

0.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

8018-5105 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Fragments Library (11262 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 8018-5105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-5105?
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What is the minimum amount of 8018-5105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-5105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-5105
  • 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 8018-5105 available by request