8015-9697 Screening compound: N~1~-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide

8015-9697 Screening compound: N~1~-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
8015-9697 Screening compound: N~1~-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-9697
N~1~-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide

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

8015-9697

Molecular Formula

C18H16BrIN2O2 (C18 H16 BrIN2 O2)

Compound Name

N~1~-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide

IUPAC name

N-[2-(2-bromo-5-iodophenyl)-13-benzoxazol-5-yl]-22-dimethylpropanamide

SMILES

CC(C)(C)C(Nc(cc1)cc2c1oc(-c(cc(cc1)I)c1Br)n2)=O

InChI

InChI=1S/C18H16BrIN2O2/c1-18(2,3)17(23)21-11-5-7-15-14(9-11)22-16(24-15)12-8-10(20)4-6-13(12)19/h4-9H,1-3H3,(H,21,23)

InChI Key

CJUNDEGHJHBCFV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03907059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.15

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.127

Distribution Coefficient, logD

6.127

Water Solubility, LogSw

-5.51

Polar Surface Area

40.411

Acid Dissociation Constant (pKa)

10.96

Base Dissociation Constant (pKb)

-0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

8015-9697 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 8015-9697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-9697?
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What is the minimum amount of 8015-9697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-9697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-9697
  • 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 8015-9697 available by request