ContaminantDB: S-(+)-Methamphetamine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:46:02 UTC

Update Date

2016-11-09 01:16:08 UTC

Accession Number

CHEM020084

Identification

Common Name

S-(+)-Methamphetamine hydrochloride

Class

Small Molecule

Description

A hydrochloride having methamphetamine as the base component.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Methamphetamine hydrochloride	ChEBI
(+)-N,alpha-Dimethylphenethylamine hydrochloride	ChEBI
(S)-(+)-Methamphetamine hydrochloride	ChEBI
D-Methaphetamine hydrochloride	ChEBI
Methamphetamine hydrogen chloride	ChEBI
Methamphetaminium chloride	ChEBI
Desoxyn	Kegg
(+)-N,a-Dimethylphenethylamine hydrochloride	Generator
(+)-N,Α-dimethylphenethylamine hydrochloride	Generator
Methamphetamine hydrochloride	MeSH
Hydrochloride, methamphetamine	MeSH
Langly brand OF methamphetamine hydrochloride	MeSH
N-Methylamphetamine	MeSH
Methamphetamine	MeSH
N Methylamphetamine	MeSH
Deoxyephedrine	MeSH
Methylamphetamine	MeSH
Metamfetamine	MeSH
Abbott brand OF methamphetamine hydrochloride	MeSH
Madrine	MeSH
Desoxyephedrine	MeSH

Chemical Formula

C₁₀H₁₆ClN

Average Molecular Mass

185.700 g/mol

Monoisotopic Mass

185.097 g/mol

CAS Registry Number

51-57-0

IUPAC Name

methyl[(2S)-1-phenylpropan-2-yl]amine hydrochloride

Traditional Name

(+)-methamphetamine hydrochloride

SMILES

Cl.[H][C@](C)(CC1=CC=CC=C1)NC

InChI Identifier

InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1

InChI Key

TWXDDNPPQUTEOV-FVGYRXGTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:35340 )

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	0.93 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.48 m³·mol⁻¹	ChemAxon
Polarizability	18.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-b51b2f7827607ebc9fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-b51b2f7827607ebc9fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-b51b2f7827607ebc9fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-1a1f82b19bf2188b5455	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-1a1f82b19bf2188b5455	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-1a1f82b19bf2188b5455	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

Methamphetamine

Chemspider ID

Not Available

ChEBI ID

35340

PubChem Compound ID

66124

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

S-(+)-Methamphetamine hydrochloride (CHEM020084)

Structure for CHEM020084: S-(+)-Methamphetamine hydrochloride