2-Methylthio-2-imidazoline hydroiodide

HCID 88369
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Basic information

CAS
20112-79-2
Standard SMILES
CSC1=NCCN1
InChIKey
MTIMDGQILFWMJI-UHFFFAOYSA-N
Molecular formula
C4H8N2S
Average molar mass
116.19 g/mol
Monoisotopic mass
116.04081926

Names & identifiers

Preferred name
2-Methylthio-2-imidazoline hydroiodide
IUPAC
2-methylsulfanyl-4,5-dihydro-1H-imidazole
English name
2-(METHYLTHIO)-2-IMIDAZOLINE
Molecular formula
C4H8N2S
Molecular weight
116.18

Names & synonyms

EINECS 226-756-3NSC 26869AI3-519691H-Imidazole, 4,5-dihydro-2-(methylthio)-, monohydriodideRefChem:476290226-756-32-methylthio-2-imidazoline hydroiodide20112-79-22-(methylthio)-4,5-dihydro-1H-imidazole2-(methylthio)-2-imidazoline1h-imidazole, 4,5-dihydro-2-(methylthio)-2-(methylsulfanyl)-4,5-dihydro-1H-imidazole
Show more names
AKOS BB-56182-(Methylthio)-1-imidazolineMethyl 2-imidazoline-2-yl sulfideTizanidine Hydrochloride Impurity 622-(METHYLTHIO)-2-IMIDAZOLINE(WXG03436)
4,5-Dihydro-2-(methylthio)-1H-imidazole2-methylsulfanyl-4,5-dihydro-1H-imidazole2-methylthio-2-imidazolineMFCD000650152-methylthioimidazolineEINECS 243-520-51H-imidazole, 4,5-dihydro-2-(methylthio)-, hydroiodideF2147-0310

Database identifiers

CAS
20112-79-2、5464-11-9
PubChem CID
88369
DTXSID
DTXSID30942141
UNII
H9W84KF6TW
EC Number
226-756-3、243-520-5
Nikkaji
J280.447F

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
49.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
7

Physicochemical properties

Melting point
100 · 100-102 °C
Boiling point
186.8 · 186.8±23.0 °C(Predicted)
Density
1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
pka
8.53 · 8.53±0.40(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319
Precautionary statements
P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Chemistry & industry

Suppliers31 total

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

27 records
New reaction record

Compound notes

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