8016-4950 Screening compound: 4-(2-carboxyethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzimidazol-4-ium

8016-4950 Screening compound: 4-(2-carboxyethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzimidazol-4-ium
8016-4950 Screening compound: 4-(2-carboxyethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzimidazol-4-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4950
4-(2-carboxyethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzimidazol-4-ium

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

8016-4950

Molecular Formula

C13H15N2O2 (C13 H15 N2 O2)

Compound Name

4-(2-carboxyethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzimidazol-4-ium

IUPAC name

7-(2-carboxyethyl)-27-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)6911-tetraen-7-ium

SMILES

OC(CC[n+]1c(CCC2)n2c2c1cccc2)=O

InChI

InChI=1S/C13H14N2O2/c16-13(17)7-9-15-11-5-2-1-4-10(11)14-8-3-6-12(14)15/h1-2,4-5H,3,6-9H2/p+1

InChI Key

DFQCUGMJCZSMCP-UHFFFAOYSA-O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

231.27

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.171

Distribution Coefficient, logD

-1.636

Water Solubility, LogSw

-1.61

Polar Surface Area

32.128

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

-3.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.46

8016-4950 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-4950 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4950?
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What is the minimum amount of 8016-4950 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4950
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4950
  • 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 8016-4950 available by request