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36475-47-5 molecular structure
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2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine dihydrochloride

ChemBase ID: 130748
Molecular Formular: C6H13Cl2N3
Molecular Mass: 198.09352
Monoisotopic Mass: 197.04865279
SMILES and InChIs

SMILES:
Cn1cncc1CCN.Cl.Cl
Canonical SMILES:
NCCc1cncn1C.Cl.Cl
InChI:
InChI=1S/C6H11N3.2ClH/c1-9-5-8-4-6(9)2-3-7;;/h4-5H,2-3,7H2,1H3;2*1H
InChIKey:
KWEIZIDNCJBKIY-UHFFFAOYSA-N

Cite this record

CBID:130748 http://www.chembase.cn/molecule-130748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine dihydrochloride
IUPAC Traditional name
3-methylhistamine dihydrochloride
Synonyms
3-Methylhistamine dihydrochloride
3-甲基-4-(β-氨基乙基)咪唑
3-甲基组胺 二盐酸盐
CAS Number
36475-47-5
MDL Number
MFCD00037002
PubChem SID
24897183
162225026
PubChem CID
16219689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.3692837  LogD (pH = 7.4) -3.1986625 
Log P -0.81581885  Molar Refractivity 37.1258 cm3
Polarizability 14.031067 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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