4501-0081 Screening compound: 1-hydroxy-5,5-dimethyl-2-(2-nitrophenyl)-4-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

4501-0081 Screening compound: 1-hydroxy-5,5-dimethyl-2-(2-nitrophenyl)-4-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
4501-0081 Screening compound: 1-hydroxy-5,5-dimethyl-2-(2-nitrophenyl)-4-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4501-0081
1-hydroxy-5,5-dimethyl-2-(2-nitrophenyl)-4-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

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

4501-0081

Molecular Formula

C17H17N3O4 (C17 H17 N3 O4)

Compound Name

1-hydroxy-5,5-dimethyl-2-(2-nitrophenyl)-4-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

IUPAC name

1-hydroxy-55-dimethyl-2-(2-nitrophenyl)-4-phenyl-25-dihydro-1H-imidazol-3-ium-3-olate

SMILES

CC(C)(C(c1ccccc1)=[N+](C1c(cccc2)c2[N+]([O-])=O)[O-])N1O

InChI

InChI=1S/C17H17N3O4/c1-17(2)15(12-8-4-3-5-9-12)18(21)16(19(17)22)13-10-6-7-11-14(13)20(23)24/h3-11,16,22H,1-2H3/t16-/m1/s1

InChI Key

MHNVPICVDIYWQS-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD03447611

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.789

Distribution Coefficient, logD

2.788

Water Solubility, LogSw

-3.12

Polar Surface Area

71.757

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

References: we are preparing a list of scientific research reports with 4501-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4501-0081?
Check Price and Availability of 4501-0081, 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 4501-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4501-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4501-0081
  • 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 4501-0081 available by request