4911-0111 Screening compound: N~5~-[2-(4-bromoanilino)-1-methyl-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

4911-0111 Screening compound: N~5~-[2-(4-bromoanilino)-1-methyl-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide
4911-0111 Screening compound: N~5~-[2-(4-bromoanilino)-1-methyl-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4911-0111
N~5~-[2-(4-bromoanilino)-1-methyl-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

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

4911-0111

Molecular Formula

C21H27BrN2O7 (C21 H27 BrN2 O7)

Compound Name

N~5~-[2-(4-bromoanilino)-1-methyl-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

IUPAC name

N-(4-bromophenyl)-2-({441111-tetramethyl-3571012-pentaoxatricyclo[7.3.0.0^{26}]dodecan-8-yl}formamido)propanamide

SMILES

CC(C(Nc(cc1)ccc1Br)=O)NC(C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)=O

InChI

InChI=1S/C21H27BrN2O7/c1-10(17(25)24-12-8-6-11(22)7-9-12)23-18(26)15-13-14(29-20(2,3)28-13)16-19(27-15)31-21(4,5)30-16/h6-10,13-16,19H,1-5H3,(H,23,26)(H,24,25)

InChI Key

NKMRKDIGABFQJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03041882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.010

Distribution Coefficient, logD

3.009

Water Solubility, LogSw

-3.37

Polar Surface Area

87.023

Acid Dissociation Constant (pKa)

10.77

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

61.90

4911-0111 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 4911-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4911-0111?
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What is the minimum amount of 4911-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4911-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4911-0111
  • 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 4911-0111 available by request