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57913-68-5 molecular structure
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(2-chloroethyl)(ethyl)[(2-methylphenyl)methyl]amine hydrochloride

ChemBase ID: 103922
Molecular Formular: C12H19Cl2N
Molecular Mass: 248.19196
Monoisotopic Mass: 247.08945497
SMILES and InChIs

SMILES:
Cl.CCN(CCCl)Cc1ccccc1C
Canonical SMILES:
ClCCN(Cc1ccccc1C)CC.Cl
InChI:
InChI=1S/C12H18ClN.ClH/c1-3-14(9-8-13)10-12-7-5-4-6-11(12)2;/h4-7H,3,8-10H2,1-2H3;1H
InChIKey:
GAAOKTBHSXYRNH-UHFFFAOYSA-N

Cite this record

CBID:103922 http://www.chembase.cn/molecule-103922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloroethyl)(ethyl)[(2-methylphenyl)methyl]amine hydrochloride
IUPAC Traditional name
(2-chloroethyl)(ethyl)[(2-methylphenyl)methyl]amine hydrochloride
Synonyms
2-CEA
N-Ethyl-N-(2-chloroethyl)-2-methylbenzylamine hydrochloride
Xylamine hydrochloride
N-(2-Chloroethyl)-N-ethyl-2-methylbenzylamine hydrochloride
N-(2-Chloroethyl)-N-ethyl-2-methylbenzylamine
XYLAMINE
N-乙基-N-(2-氯乙基)-2-甲基苄胺 盐酸盐
Xylamine 盐酸盐
N-(2-氯乙基-N-乙基-2-甲基苄胺 盐酸盐
CAS Number
57913-68-5
MDL Number
MFCD00043240
PubChem SID
162091383
PubChem CID
16757788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16757788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.84800535  LogD (pH = 7.4) 2.6216693 
Log P 3.4493618  Molar Refractivity 63.7338 cm3
Polarizability 24.649 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: soluble expand Show data source
methanol: soluble expand Show data source
Apperance
white solid expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H18ClN · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153581 external link
Xylamine is a selectively irreversible inhibitor of norepinephrine uptake into central and peripheral noradrenergic neurons.
Hydrochloride
Sigma Aldrich - B013 external link
Biochem/physiol Actions
Selective, irreversible blocker of norepinephrine transport into central and peripheral neurons.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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