ChemFOnt: Showing chemical card for 10-Acetyl-3,7-dihydroxyphenoxazine (CFc000223972)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:03 UTC

Chemfont ID

CFc000223972

Molecule Identification

Common Name

10-Acetyl-3,7-dihydroxyphenoxazine

Definition

10-Acetyl-3,7-dihydroxyphenoxazine, also known as amplex red reagent or 10-acetyl-10H-phenoxazine-3,7-diol, belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom. Based on a literature review a significant number of articles have been published on 10-Acetyl-3,7-dihydroxyphenoxazine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Acetyl-10H-phenoxazine-3,7-diol	HMDB
Amplex red reagent	HMDB
Amplex red	HMDB
10-Acetyl-3,7-dihydroxyphenoxazine	MeSH

Chemical Formula

C₁₄H₁₁NO₄

Average Molecular Weight

257.245

Monoisotopic Molecular Weight

257.068807838

IUPAC Name

1-(3,7-dihydroxy-10H-phenoxazin-10-yl)ethan-1-one

Traditional Name

1-(3,7-dihydroxyphenoxazin-10-yl)ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

InChI Identifier

InChI=1S/C14H11NO4/c1-8(16)15-11-4-2-9(17)6-13(11)19-14-7-10(18)3-5-12(14)15/h2-7,17-18H,1H3

InChI Key

PKYCWFICOKSIHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

N-substituted phenoxazines

Alternative Parents

Substituents

N-substituted phenoxazine
Diaryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.59 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.65	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	67.96 m³·mol⁻¹	ChemAxon
Polarizability	25.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244436

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

146491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167453

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10-Acetyl-3,7-dihydroxyphenoxazine (CFc000223972)

MOL for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

3D MOL for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

3D SDF for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

3D-SDF for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

PDB for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

3D PDB for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

SMILES for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

INCHI for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

Structure for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)

3D Structure for CFc000223972 (10-Acetyl-3,7-dihydroxyphenoxazine)