D107-1018 Screening compound: N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2-(2-nitrophenoxy)acetamide

D107-1018 Screening compound: N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2-(2-nitrophenoxy)acetamide
D107-1018 Screening compound: N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2-(2-nitrophenoxy)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D107-1018
N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2-(2-nitrophenoxy)acetamide

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

D107-1018

Molecular Formula

C16H17N3O5 (C16 H17 N3 O5)

Compound Name

N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2-(2-nitrophenoxy)acetamide

IUPAC name

N-(5-methyl-4567-tetrahydro-21-benzoxazol-3-yl)-2-(2-nitrophenoxy)acetamide

SMILES

CC1Cc2c(NC(COc(cccc3)c3[N+]([O-])=O)=O)onc2CC1

InChI

InChI=1S/C16H17N3O5/c1-10-6-7-12-11(8-10)16(24-18-12)17-15(20)9-23-14-5-3-2-4-13(14)19(21)22/h2-5,10H,6-9H2,1H3,(H,17,20)/t10-/m1/s1

InChI Key

FGBQOTCPWSRXNH-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD08545753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.803

Distribution Coefficient, logD

2.788

Water Solubility, LogSw

-3.52

Polar Surface Area

87.292

Acid Dissociation Constant (pKa)

8.85

Base Dissociation Constant (pKb)

-2.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

D107-1018 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 D107-1018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D107-1018?
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What is the minimum amount of D107-1018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D107-1018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D107-1018
  • 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 D107-1018 available by request