ContaminantDB: (2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:49:14 UTC

Update Date

2016-11-09 01:16:08 UTC

Accession Number

CHEM020130

Identification

Common Name

(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride	ChEBI
(+)-Propoxyphene hydrochloride	ChEBI
(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride	ChEBI
D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride	ChEBI
D-Propoxyphene monohydrochloride	ChEBI
Propoxyphene HCL	ChEBI
(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionic acid (ester) hydrochloride	Generator
D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionic acid hydrochloride	Generator
Darvon	MeSH
Propoxyphene	MeSH
D-Propoxyphene	MeSH
Propoxyphene hydrochloride, (R-(r,r))-isomer	MeSH
D Propoxyphene	MeSH
Propoxyphene maleate, (+)-isomer	MeSH
Propoxyphene phosphate, (S-(r,s))-isomer	MeSH
Dextropropoxyphene	MeSH
Hydrochloride, propoxyphene	MeSH
Propoxyphene hydrochloride, (S-(r,r))-isomer	MeSH
Propoxyphene sulfate, (S-(r,s))-isomer	MeSH
Propoxyphene hydrochloride	MeSH
Propoxyphene hydrochloride, (R-(r,s))-isomer	MeSH
Propoxyphene hydrochloride, (r,r)-(+-)-isomer	MeSH

Chemical Formula

C₂₂H₃₀ClNO₂

Average Molecular Mass

375.932 g/mol

Monoisotopic Mass

375.197 g/mol

CAS Registry Number

1639-60-7

IUPAC Name

(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate hydrochloride

Traditional Name

propoxyphene hydrochloride

SMILES

Cl.[H][C@@](C)(CN(C)C)[C@](CC1=CC=CC=C1)(OC(=O)CC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1

InChI Key

QMQBBUPJKANITL-MYXGOWFTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenylbutylamine
Benzyloxycarbonyl
Phenylpropane
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Hydrochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:8498 )

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	0.0042 g/L	ALOGPS
logP	4.06	ALOGPS
logP	4.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.88 m³·mol⁻¹	ChemAxon
Polarizability	38.81 Å³	ChemAxon
Number of Rings	2	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	splash10-004i-0009000000-086092173b2d9236bf6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-086092173b2d9236bf6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0009000000-086092173b2d9236bf6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-d26dd5c51fdbbc9ad713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-d26dd5c51fdbbc9ad713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0009000000-d26dd5c51fdbbc9ad713	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

DBSALT000500

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

Not Available

Chemspider ID

Not Available

ChEBI ID

8498

PubChem Compound ID

15424

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

(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride (CHEM020130)

Structure for CHEM020130: (2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride