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3590-07-6 molecular structure
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bis(2-chloroethyl)(ethyl)amine hydrochloride

ChemBase ID: 290070
Molecular Formular: C6H14Cl3N
Molecular Mass: 206.54106
Monoisotopic Mass: 205.01918249
SMILES and InChIs

SMILES:
ClCCN(CCCl)CC.Cl
Canonical SMILES:
ClCCN(CCCl)CC.Cl
InChI:
InChI=1S/C6H13Cl2N.ClH/c1-2-9(5-3-7)6-4-8;/h2-6H2,1H3;1H
InChIKey:
NATUMHLLJZPGJW-UHFFFAOYSA-N

Cite this record

CBID:290070 http://www.chembase.cn/molecule-290070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-chloroethyl)(ethyl)amine hydrochloride
IUPAC Traditional name
HN1 (nitrogen mustard) hydrochloride
Synonyms
2-Chloro-N-(2-chloroethyl)-N-ethylethanamine hydrochloride
CAS Number
3590-07-6
PubChem SID
180675601
PubChem CID
77142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227436 Please log in.
Data Source Data ID
PubChem 77142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.984945  LogD (pH = 7.4) 1.8403101 
Log P 1.8759571  Molar Refractivity 43.4233 cm3
Polarizability 16.97392 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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