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155614-05-4 molecular structure
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{[(4,5-dimethoxy-2-nitrophenyl)methyl]sulfanyl}methanimidamide hydrobromide

ChemBase ID: 131425
Molecular Formular: C10H14BrN3O4S
Molecular Mass: 352.20486
Monoisotopic Mass: 350.98883894
SMILES and InChIs

SMILES:
COc1cc(c(cc1OC)[N+](=O)[O-])CSC(=N)N.Br
Canonical SMILES:
COc1cc(CSC(=N)N)c(cc1OC)[N+](=O)[O-].Br
InChI:
InChI=1S/C10H13N3O4S.BrH/c1-16-8-3-6(5-18-10(11)12)7(13(14)15)4-9(8)17-2;/h3-4H,5H2,1-2H3,(H3,11,12);1H
InChIKey:
LOQPMIGKYIVTQT-UHFFFAOYSA-N

Cite this record

CBID:131425 http://www.chembase.cn/molecule-131425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(4,5-dimethoxy-2-nitrophenyl)methyl]sulfanyl}methanimidamide hydrobromide
IUPAC Traditional name
[(4,5-dimethoxy-2-nitrophenyl)methyl]sulfanylmethanimidamide hydrobromide
Synonyms
S-(4,5-Dimethoxy-2-nitrobenzyl)isothiouronium bromide
2-(4,5-Dimethoxy-2-nitrobenzyl)-2-thiopseudourea hydrobromide
2-(4,5-二甲氧基-2-硝基苄基)-2-异硫脲 氢溴酸盐
S-(4,5-二甲氧基-2-硝基苄基)异硫脲溴化物
CAS Number
155614-05-4
MDL Number
MFCD00214268
PubChem SID
162225703
24893405
24866114
PubChem CID
16212706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.755625  LogD (pH = 7.4) -0.68123704 
Log P 1.6587973  Molar Refractivity 79.8922 cm3
Polarizability 25.951439 Å3 Polar Surface Area 114.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-231 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-20/21/22 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H332-H350 expand Show data source
GHS Precautionary statements
P201-P280-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
97% expand Show data source
Linear Formula
O2NC6H2(OCH3)2CH2SC(=NH)NH2 · HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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