ChemFOnt: Showing chemical card for Acetyl vitamin K5 (CFc000013990)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:32 UTC

Chemfont ID

CFc000013990

Molecule Identification

Common Name

Acetyl vitamin K5

Definition

Prothrombogenic vitamin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-acetamido-2-Methyl-1-naphthol	HMDB
Acetyl-vitamin K5	HMDB
K-Vitrat	HMDB
Kavitrat	HMDB
N-(4-Hydroxy-3-methyl-1-naphthalenyl)-acetamide	HMDB
N-(4-Hydroxy-3-methyl-1-naphthalenyl)acetamide	HMDB
N-(4-Hydroxy-3-methyl-1-naphthyl)acetamide	HMDB
Vitamin K5 N-acetyl analog	HMDB
N-(4-Hydroxy-3-methylnaphthalen-1-yl)ethanimidate	Generator

Chemical Formula

C₁₃H₁₃NO₂

Average Molecular Weight

215.2478

Monoisotopic Molecular Weight

215.094628665

IUPAC Name

N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

Traditional Name

N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

CAS Registry Number

523-68-2

SMILES

CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)

InChI Key

WBCVLLLKWZXXBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
N-acetylarylamine
N-arylamide
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032888)
Cytoplasm (HMDB: HMDB0032888)

Source

Exogenous

Exogenous (HMDB: HMDB0032888)

Food

Food (HMDB: HMDB0032888)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032888)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	64.39 m³·mol⁻¹	ChemAxon
Polarizability	23.33 Å³	ChemAxon
Number of Rings	2	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

HMDB0032888

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010870

KNApSAcK ID

Not Available

Chemspider ID

110587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetyl vitamin K5 (CFc000013990)

MOL for CFc000013990 (Acetyl vitamin K5)

3D MOL for CFc000013990 (Acetyl vitamin K5)

3D SDF for CFc000013990 (Acetyl vitamin K5)

3D-SDF for CFc000013990 (Acetyl vitamin K5)

PDB for CFc000013990 (Acetyl vitamin K5)

3D PDB for CFc000013990 (Acetyl vitamin K5)

SMILES for CFc000013990 (Acetyl vitamin K5)

INCHI for CFc000013990 (Acetyl vitamin K5)

Structure for CFc000013990 (Acetyl vitamin K5)

3D Structure for CFc000013990 (Acetyl vitamin K5)