5594-1985 Screening compound: 2-{[(E)-1-amino-1-(1,3-benzoxazol-2-ylamino)methylidene]amino}-2-oxo-1-phenylethyl acetate

5594-1985 Screening compound: 2-{[(E)-1-amino-1-(1,3-benzoxazol-2-ylamino)methylidene]amino}-2-oxo-1-phenylethyl acetate
5594-1985 Screening compound: 2-{[(E)-1-amino-1-(1,3-benzoxazol-2-ylamino)methylidene]amino}-2-oxo-1-phenylethyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5594-1985
2-{[(E)-1-amino-1-(1,3-benzoxazol-2-ylamino)methylidene]amino}-2-oxo-1-phenylethyl acetate

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

5594-1985

Molecular Formula

C18H16N4O4 (C18 H16 N4 O4)

Compound Name

2-{[(E)-1-amino-1-(1,3-benzoxazol-2-ylamino)methylidene]amino}-2-oxo-1-phenylethyl acetate

IUPAC name

{[(E)-amino[(13-benzoxazol-2-yl)amino]methylidene]carbamoyl}(phenyl)methyl acetate

SMILES

CC(OC(C(/N=C(\N)/Nc1nc(cccc2)c2o1)=O)c1ccccc1)=O

InChI

InChI=1S/C18H16N4O4/c1-11(23)25-15(12-7-3-2-4-8-12)16(24)21-17(19)22-18-20-13-9-5-6-10-14(13)26-18/h2-10,15H,1H3,(H3,19,20,21,22,24)/t15-/m1/s1

InChI Key

BIQULEMGPZBKDC-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01951384

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.251

Distribution Coefficient, logD

1.867

Water Solubility, LogSw

-2.90

Polar Surface Area

91.269

Acid Dissociation Constant (pKa)

9.78

Base Dissociation Constant (pKb)

7.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.11

5594-1985 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 5594-1985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5594-1985?
Check Price and Availability of 5594-1985, 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 5594-1985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5594-1985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5594-1985
  • 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 5594-1985 available by request