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4535-90-4 molecular structure
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(2-chloroethyl)(methyl)amine hydrochloride

ChemBase ID: 164250
Molecular Formular: C3H9Cl2N
Molecular Mass: 130.01626
Monoisotopic Mass: 129.01120465
SMILES and InChIs

SMILES:
N(CCCl)C.Cl
Canonical SMILES:
CNCCCl.Cl
InChI:
InChI=1S/C3H8ClN.ClH/c1-5-3-2-4;/h5H,2-3H2,1H3;1H
InChIKey:
FGSHJLJPYBUBHO-UHFFFAOYSA-N

Cite this record

CBID:164250 http://www.chembase.cn/molecule-164250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloroethyl)(methyl)amine hydrochloride
IUPAC Traditional name
(2-chloroethyl)(methyl)amine hydrochloride
Synonyms
2-Chloro-N-methylethylamine Hydrochloride
2-(Methylamino)ethyl Chloride Hydrochloride
N-Methyl-2-chloroethylamine Hydrochloride
2-Chloro-N-methylethanamine Hydrochloride
(2-chloroethyl)(methyl)amine hydrochloride
(2-chloroethyl)methylamine hydrochloride
CAS Number
4535-90-4
MDL Number
MFCD00050517
PubChem SID
162258385
PubChem CID
3028223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3028223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.627556  LogD (pH = 7.4) -1.2734027 
Log P 0.47161138  Molar Refractivity 24.0367 cm3
Polarizability 9.609375 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101°C expand Show data source
Hydrophobicity(logP)
0.074 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365565 external link
2-Chloro-N-methylethanamine is an aminoalkoxyimino derivative used in the preparation of amino derivatives of B-homoandrostanes and B-heteroandrostanes for the treatment of cardiovascular disorders.

REFERENCES

REFERENCES

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  • • Razdan, R., et al.: J. Med. Chem., 19, 719 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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