C663-0768 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

C663-0768 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
C663-0768 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0768
2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

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

C663-0768

Molecular Formula

C13H13N3O5S (C13 H13 N3 O5 S)

Compound Name

2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

IUPAC name

2-({5-[(2H-13-benzodioxol-5-yloxy)methyl]-4-methyl-4H-124-triazol-3-yl}sulfanyl)acetic acid

SMILES

Cn1c(SCC(O)=O)nnc1COc(cc1)cc2c1OCO2

InChI

InChI=1S/C13H13N3O5S/c1-16-11(14-15-13(16)22-6-12(17)18)5-19-8-2-3-9-10(4-8)21-7-20-9/h2-4H,5-7H2,1H3,(H,17,18)

InChI Key

REOOCYGSVUZNEG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06750979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.458

Distribution Coefficient, logD

-2.834

Water Solubility, LogSw

-1.91

Polar Surface Area

79.297

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

1.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with C663-0768 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0768?
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What is the minimum amount of C663-0768 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0768
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0768
  • 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 C663-0768 available by request