CAS 155614-05-4|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|[(4,5-dimethoxy-2-nitrophenyl)methyl]sulfanylmethanimidamide hydrobromide|{[(4,5-dimethoxy-2-nit...

Molecular Formula

C₁₀H₁₄BrN₃O₄S

Molecular Mass

352.20486

Exact Mass

350.98883894

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

Canonic Smiles

COc1cc(CSC(=N)N)c(cc1OC)[N+](=O)[O-].Br

Isomeric Smiles

COc1cc(c(cc1OC)[N+](=O)[O-])CSC(=N)N.Br

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

Polarizability

25.951439

Polar Surface Area

114.15

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

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S-(4,5-Dimethoxy-2-nitrobenzyl)isothiouronium bromide2-(4,5-Dimethoxy-2-nitrobenzyl)-2-thiopseudourea hydrobromide

IUPAC Traditional name

[(4,5-dimethoxy-2-nitrophenyl)methyl]sulfanylmethanimidamide hydrobromide

IUPAC name

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

CAS Number

155614-05-4

MDL Number

MFCD00214268

PubChem CID

16212706

Safety Information

European Hazard Symbols

Toxic (T)

45-46-20/21/22

53-22-36/37/39-45

Danger

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

P201-P280-P308+P313

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H302-H312-H332-H350

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Physical Property

230-231 °C (dec.)(lit.)

Product Information

97%

O2NC6H2(OCH3)2CH2SC(=NH)NH2 · HBr

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Commercial Catalog

Academic Data

Synonyms

IUPAC Traditional name

[(4,5-dimethoxy-2-nitrophenyl)methyl]sulfanylmethanimidamide hydrobromide

IUPAC name

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

CAS Number

155614-05-4

MDL Number

MFCD00214268

PubChem CID

16212706

No Data Available

Click here to submit data

Safety Information

European Hazard Symbols

Toxic (T)

45-46-20/21/22

53-22-36/37/39-45

Danger

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

P201-P280-P308+P313

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H302-H312-H332-H350

Download link

Physical Property

230-231 °C (dec.)(lit.)

Product Information

97%

O2NC6H2(OCH3)2CH2SC(=NH)NH2 · HBr

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Molecule

ID:131425