0812-1018 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate

0812-1018 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate
0812-1018 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0812-1018
3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate

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

0812-1018

Molecular Formula

C17H17N3O2 (C17 H17 N3 O2)

Compound Name

3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate

IUPAC name

3-(1H-13-benzodiazol-2-yl)propyl 4-aminobenzoate

SMILES

Nc(cc1)ccc1C(OCCCc1nc(cccc2)c2[nH]1)=O

InChI

InChI=1S/C17H17N3O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,20)

InChI Key

LOKZXJXSDGNOGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00614287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.036

Distribution Coefficient, logD

3.033

Water Solubility, LogSw

-3.30

Polar Surface Area

62.102

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

5.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

0812-1018 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Frequent Hitters Library (7624 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 0812-1018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0812-1018?
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What is the minimum amount of 0812-1018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0812-1018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0812-1018
  • 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 0812-1018 available by request