E216-5117 Screening compound: methyl 3-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]propanoate

E216-5117 Screening compound: methyl 3-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]propanoate
E216-5117 Screening compound: methyl 3-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E216-5117
methyl 3-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]propanoate

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

E216-5117

Molecular Formula

C13H15ClN2O4 (C13 H15 ClN2 O4)

Compound Name

methyl 3-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)amino]propanoate

IUPAC name

methyl 3-[(6-chloro-34-dihydro-2H-14-benzoxazine-4-carbonyl)amino]propanoate

SMILES

COC(CCNC(N1c(cc(cc2)Cl)c2OCC1)=O)=O

InChI

InChI=1S/C13H15ClN2O4/c1-19-12(17)4-5-15-13(18)16-6-7-20-11-3-2-9(14)8-10(11)16/h2-3,8H,4-7H2,1H3,(H,15,18)

InChI Key

ZJKZWDWEDCEWFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14848127

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

298.73

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.057

Distribution Coefficient, logD

2.057

Water Solubility, LogSw

-3.05

Polar Surface Area

54.337

Acid Dissociation Constant (pKa)

16.04

Base Dissociation Constant (pKb)

-0.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

E216-5117 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E216-5117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-5117?
Check Price and Availability of E216-5117, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E216-5117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-5117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-5117
  • 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 E216-5117 available by request