8014-0133 Screening compound: 1-[(4-bromophenoxy)methyl]-N~3~,4-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8014-0133 Screening compound: 1-[(4-bromophenoxy)methyl]-N~3~,4-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8014-0133 Screening compound: 1-[(4-bromophenoxy)methyl]-N~3~,4-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0133
1-[(4-bromophenoxy)methyl]-N~3~,4-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

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

8014-0133

Molecular Formula

C29H23BrCl2N4OS (C29 H23 BrCl2 N4 OS)

Compound Name

1-[(4-bromophenoxy)methyl]-N~3~,4-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

IUPAC name

2-[(4-bromophenoxy)methyl]-N6-bis(4-chlorophenyl)-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

S=C(c(n1nc(COc(cc2)ccc2Br)n2c1c1CCCC2)c1-c(cc1)ccc1Cl)Nc(cc1)ccc1Cl

InChI

InChI=1S/C29H23BrCl2N4OS/c30-19-6-14-23(15-7-19)37-17-25-34-36-27(28(38)33-22-12-10-21(32)11-13-22)26(18-4-8-20(31)9-5-18)24-3-1-2-16-35(25)29(24)36/h4-15H,1-3,16-17H2,(H,33,38)

InChI Key

VMZUGMODLMOBDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460657

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

626.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

9.301

Distribution Coefficient, logD

9.301

Water Solubility, LogSw

-7.47

Polar Surface Area

31.420

Acid Dissociation Constant (pKa)

11.18

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.24

References: we are preparing a list of scientific research reports with 8014-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-0133?
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What is the minimum amount of 8014-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0133
  • 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 8014-0133 available by request