2729-1075 Screening compound: 2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)-4-methyl-6-nitrophenol

2729-1075 Screening compound: 2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)-4-methyl-6-nitrophenol
2729-1075 Screening compound: 2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)-4-methyl-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 2729-1075
2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)-4-methyl-6-nitrophenol

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

2729-1075

Molecular Formula

C18H19NO3S2 (C18 H19 NO3 S2)

Compound Name

2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)-4-methyl-6-nitrophenol

IUPAC name

2-(78-dimethyl-35-dihydro-1H-24-benzodithiepin-3-yl)-4-methyl-6-nitrophenol

SMILES

Cc(cc1[N+]([O-])=O)cc(C(SC2)SCc3c2cc(C)c(C)c3)c1O

InChI

InChI=1S/C18H19NO3S2/c1-10-4-15(17(20)16(5-10)19(21)22)18-23-8-13-6-11(2)12(3)7-14(13)9-24-18/h4-7,18,20H,8-9H2,1-3H3

InChI Key

QPRUXZUWBOXDEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01828912

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.144

Distribution Coefficient, logD

6.042

Water Solubility, LogSw

-5.48

Polar Surface Area

48.778

Acid Dissociation Constant (pKa)

7.98

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 2729-1075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2729-1075?
Check Price and Availability of 2729-1075, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2729-1075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2729-1075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2729-1075
  • 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 2729-1075 available by request