ContaminantDB: cathine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:03:14 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043561

Identification

Common Name

cathine

Class

Small Molecule

Description

Cathine, also known as d-norpseudoephedrine and (+)-norpseudoephedrine, is a psychoactive drug with stimulant properties. It belongs to the phenethylamine and amphetamine chemical classes. In the United States, it is classified as a Schedule IV controlled substance.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Norpseudoephedrine	Kegg
-Norpseudoephedrine	Kegg
Norpseudoephedrine hydrochloride, (r,s)-isomer	MeSH
Norpseudoephedrine sulfate, (R-(r,s))-isomer	MeSH
Norpseudoephedrine tartrate, (S-(r,r))-(R-(r,r))-isomer	MeSH
Norpseudoephedrine, (r,r)-(+-)-isomer	MeSH
Norpseudoephedrine, (r,s)-isomer	MeSH
Norpseudoephedrine, (R-(r,s))-isomer	MeSH
Norpseudoephedrine, (S-(r,r))-isomer	MeSH
Norpseudoephedrine hydrochloride, (+)-isomer	MeSH
Norpseudoephedrine sulfate (2:1), (R-(r,r))-isomer	MeSH
Norpseudoephedrine sulfate, (S-(r,r))-isomer	MeSH
Norpseudoephedrine, conjugate monoacid, (R-(r,s))-isomer	MeSH
Cathine hydrochloride	MeSH
Exponcit	MeSH
Fasupond	MeSH
Norpseudoephedrine	MeSH
Norpseudoephedrine hydrobromide	MeSH
Norpseudoephedrine hydrochloride	MeSH
Norpseudoephedrine hydrochloride, (R-(r,r))-isomer	MeSH
Norpseudoephedrine hydrochloride, (S-(r,s))-isomer	MeSH
Norpseudoephedrine, (S-(r,s))-isomer	MeSH
Fugoa depot	MeSH
Norpseudoephedrine sulfate (2:1), (+)-isomer	MeSH
Norpseudoephedrine, (-)-isomer	MeSH
Pseudonorephedrine	MeSH
Norpseudoephedrine hydrochloride, (r,s)-(+-)-isomer	MeSH
Cathine	KEGG

Chemical Formula

C₉H₁₃NO

Average Molecular Mass

151.206 g/mol

Monoisotopic Mass

151.100 g/mol

CAS Registry Number

492-39-7

IUPAC Name

(1S,2S)-2-amino-1-phenylpropan-1-ol

Traditional Name

cathine

SMILES

C[C@H](N)[C@@H](O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

InChI Key

DLNKOYKMWOXYQA-IONNQARKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Primary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amphetamines (CHEBI:4109 )
Phenylalanine derived alkaloids (C08300 )

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	20.6 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.89	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.91 m³·mol⁻¹	ChemAxon
Polarizability	16.87 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9600000000-b39c5f4d78772cae806e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-0900000000-9328dcfcdf413ede75cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-0900000000-4bd8a0fd17615a975ddb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00lr-0900000000-c6e1b1075ad99c7782a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-0900000000-b80b543c7e0ed64fbb8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-1900000000-e2778a810136c5c41a2a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-3900000000-017b8a3d7e5380197d31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0900000000-e5a6de9f258209c42ea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0900000000-983fa1b112e4d0fc78e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5900000000-94c2913c48414f6f2f68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-9a4b3eaff66d145e5863	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-2900000000-3c0efa3ebff61c0c1a7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-9800000000-430f9914117dd6db13e1	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

DB01486

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001405

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Cathine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

441457

Kegg Compound ID

C08300

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

cathine (CHEM043561)

Structure for CHEM043561: cathine