ContaminantDB: Cafaminol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:16:11 UTC

Update Date

2026-04-15 16:51:16 UTC

Accession Number

CHEM043786

Identification

Common Name

Cafaminol

Class

Small Molecule

Description

Cafaminol (brand names Rhinetten, Rhinoptil), also known as methylcoffanolamine, is a vasoconstrictor and anticatarrhal of the methylxanthine family related to caffeine which is used as a nasal decongestant in Germany. It was introduced in 1974 and was still in use as of 2000.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₁H₁₇N₅O₃

Average Molecular Mass

267.289 g/mol

Monoisotopic Mass

267.133 g/mol

CAS Registry Number

30924-31-3

IUPAC Name

8-[(2-hydroxyethyl)(methyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

cafaminol

SMILES

CN(CCO)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C

InChI Identifier

InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3

InChI Key

ZGNRRVAPHPANFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Dialkylarylamine
Pyrimidone
Aminoimidazole
N-substituted imidazole
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Azole
Imidazole
Urea
Lactam
Azacycle
Alkanolamine
Organic oxide
Organonitrogen compound
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	14.5 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-0.44	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	15.57	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.03 m³·mol⁻¹	ChemAxon
Polarizability	27.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-f80a873806f0d185ed82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-11vl-0390000000-7f9e6ab257c46295a74d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07vi-1910000000-f0c178384bb3761f0437	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-36f9ba38f29c851e4292	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dj-0190000000-61b0f8bc7475ba4de415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-3930000000-9547d45c4340e4706053	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Cafaminol

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

35685

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cafaminol (CHEM043786)

Structure for CHEM043786: Cafaminol