3214-0087 Screening compound: 2-(6,7-dichloro-1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

3214-0087 Screening compound: 2-(6,7-dichloro-1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
3214-0087 Screening compound: 2-(6,7-dichloro-1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3214-0087
2-(6,7-dichloro-1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

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

3214-0087

Molecular Formula

C17H14Cl2N4O2S (C17 H14 Cl2 N4 O2 S)

Compound Name

2-(6,7-dichloro-1-hydroxy-3-oxo-1,2,3,4-tetrahydro-1,2,4-benzotriazin-2-yl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

IUPAC name

2-(67-dichloro-1-hydroxy-3-oxo-1234-tetrahydro-124-benzotriazin-2-yl)-4H5H6H7H8H-cyclohepta[b]thiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(Nc(c2c3)cc(Cl)c3Cl)=O)N2O)sc2c1CCCCC2

InChI

InChI=1S/C17H14Cl2N4O2S/c18-11-6-13-14(7-12(11)19)23(25)22(17(24)21-13)16-10(8-20)9-4-2-1-3-5-15(9)26-16/h6-7,25H,1-5H2,(H,21,24)

InChI Key

MJFPODSCRGQGCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02641815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.084

Distribution Coefficient, logD

4.945

Water Solubility, LogSw

-5.41

Polar Surface Area

66.992

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

-5.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

3214-0087 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 3214-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3214-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3214-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3214-0087
  • 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 3214-0087 available by request