1774-0002 Screening compound: 1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-(triphenylmethyl)-2,3-dihydro-1H-1,3-benzodiazole

1774-0002 Screening compound: 1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-(triphenylmethyl)-2,3-dihydro-1H-1,3-benzodiazole
1774-0002 Screening compound: 1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-(triphenylmethyl)-2,3-dihydro-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 1774-0002
1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-(triphenylmethyl)-2,3-dihydro-1H-1,3-benzodiazole

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

1774-0002

Molecular Formula

C37H35N3O2 (C37 H35 N3 O2)

Compound Name

1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-(triphenylmethyl)-2,3-dihydro-1H-1,3-benzodiazole

IUPAC name

13-diethyl-2-methyl-4-nitro-2-phenyl-6-(triphenylmethyl)-23-dihydro-1H-13-benzodiazole

SMILES

CCN1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc([N+]([O-])=O)c2N(CC)C1(C)c1ccccc1

InChI

InChI=1S/C37H35N3O2/c1-4-38-33-26-32(27-34(40(41)42)35(33)39(5-2)36(38,3)28-18-10-6-11-19-28)37(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h6-27H,4-5H2,1-3H3/t36-/m0/s1

InChI Key

DGMQMJARJPBXLN-BHVANESWSA-N

MDL Number (MFCD)

MFCD00839857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

553.7

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

9.973

Distribution Coefficient, logD

9.973

Water Solubility, LogSw

-5.77

Polar Surface Area

37.402

Acid Dissociation Constant (pKa)

27.88

Base Dissociation Constant (pKb)

-1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.90

1774-0002 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1774-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1774-0002?
Check Price and Availability of 1774-0002, 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 1774-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1774-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1774-0002
  • 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 1774-0002 available by request