2216-0066 Screening compound: 3-methyl-4-(propan-2-yl)phenyl 3-methyl-4-nitrobenzoate

2216-0066 Screening compound: 3-methyl-4-(propan-2-yl)phenyl 3-methyl-4-nitrobenzoate
2216-0066 Screening compound: 3-methyl-4-(propan-2-yl)phenyl 3-methyl-4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2216-0066
3-methyl-4-(propan-2-yl)phenyl 3-methyl-4-nitrobenzoate

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

2216-0066

Molecular Formula

C18H19NO4 (C18 H19 NO4)

Compound Name

3-methyl-4-(propan-2-yl)phenyl 3-methyl-4-nitrobenzoate

IUPAC name

3-methyl-4-(propan-2-yl)phenyl 3-methyl-4-nitrobenzoate

SMILES

CC(C)c(cc1)c(C)cc1OC(c(cc1)cc(C)c1[N+]([O-])=O)=O

InChI

InChI=1S/C18H19NO4/c1-11(2)16-7-6-15(10-12(16)3)23-18(20)14-5-8-17(19(21)22)13(4)9-14/h5-11H,1-4H3

InChI Key

DGQDFYSGHAKNLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01004954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.128

Distribution Coefficient, logD

5.128

Water Solubility, LogSw

-5.14

Polar Surface Area

53.697

Acid Dissociation Constant (pKa)

23.71

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

References: we are preparing a list of scientific research reports with 2216-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2216-0066?
Check Price and Availability of 2216-0066, 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 2216-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2216-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2216-0066
  • 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 2216-0066 available by request