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2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt

2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt

Inquiry

Molecular Formula:

C25H28N2O4

Molecular Weight:

420.51

CAS Number:

1346753-05-6

Catalog Number:

1346753-05-6

Product Information

Molecular Formula:

C25H28N2O4

Molecular Weight:

420.51

Description

2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt is an exceptional biomedical agent that showcases inherent complexity in its distinctive therapeutic attributes. Extensively investigated owing to its remarkable competence, this compound emerges as a potential antidote for multifarious ailments, encompassing malignancies and intricate neurological conditions.

Synonyms

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine; 2-(9-oxoxanthen-2-yl)propanoic acid; 2-(9-Oxoxanthen-2-yl)propionicAcid1,8-Diazabicyclo[5.4.0]undec-7-eneSalt; 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 2-(9-oxo-9H-xanthen-2-yl)propanoate

IUPAC Name

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine2-(9-oxoxanthen-2-yl)propanoic acid

Canonical SMILES

CC(C1=CC2=C(C=C1)OC3=CC=CC=C3C2=O)C(=O)O.C1CCC2=NCCCN2CC1

InChI

InChI=1S/C16H12O4.C9H16N2/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-141-2-5-9-10-6-4-8-11(9)7-3-1/h2-9H,1H3,(H,18,19)1-8H2

InChI Key

ZLFMLTKPDRGWFB-UHFFFAOYSA-N

Purity

>98.0%(HPLC)

Appearance

White to Almost white powder to crystal

Safety Information

Hazards

H315:
Causes skin irritation.
H319:
Causes serious eye irritation.

Precautionary Statement

P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

420.20490738 g/mol

Monoisotopic Mass

420.20490738 g/mol

Topological Polar Surface Area

79.2Å²

Heavy Atom Count

Formal Charge

Complexity

568

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
EP-3725813-A1	Photocurable composition	2019-04-15
US-2020325252-A1	Photocurable composition	2019-04-15
US-2021062091-A1	Dielectric materials	2018-01-22

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Concentration _(final)

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