ContaminantDB: Methyl [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:37:54 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043138

Identification

Common Name

Methyl [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆ClNO₃

Average Molecular Mass

257.710 g/mol

Monoisotopic Mass

257.082 g/mol

CAS Registry Number

176972-62-6

IUPAC Name

1-chloro-3-{[hydroxy(methoxy)methylidene]amino}-4-phenylbutan-2-ol

Traditional Name

1-chloro-3-{[hydroxy(methoxy)methylidene]amino}-4-phenylbutan-2-ol

SMILES

COC(O)=NC(CC1=CC=CC=C1)C(O)CCl

InChI Identifier

InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)

InChI Key

ZAZXPIZQYVPWAW-UHFFFAOYSA-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
Methylcarbamate
Carbamic acid ester
Chlorohydrin
Halohydrin
Carbonic acid derivative
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.29 g/L	ALOGPS
logP	1.7	ALOGPS
logP	2.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	1.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.12 m³·mol⁻¹	ChemAxon
Polarizability	25.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-052f-0190000000-3056e664b64c2ef992a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-1940000000-1cf897c10affbe21c97c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00rx-3900000000-b21400549a1de8b9b91b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-3290000000-e24fa18a2e72da5e1e3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fu-4590000000-78470999d97eef10dc89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbc-8900000000-f17e9a12602d779f1d7b	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10199032

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

Methyl [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate (CHEM043138)

Structure for CHEM043138: Methyl [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate