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

• ChemBase ID: 131425
• Molecular Formular: C10H14BrN3O4S
• Molecular Mass: 352.20486
• Monoisotopic Mass: 350.98883894
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 155614-05-4
• MDL Number: MFCD00214268
• PubChem SID: 162225703; 24893405; 24866114
• PubChem CID: 16212706

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.755625
• LogD (pH = 7.4): -0.68123704
• Log P: 1.6587973
• Molar Refractivity: 79.8922 cm^3
• Polarizability: 25.951439 Å^3
• Polar Surface Area: 114.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-231 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H350
• GHS Precautionary statements: P201-P280-P308 + P313
• 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

Product Information

• Purity: 97%
• Linear Formula: O2NC6H2(OCH3)2CH2SC(=NH)NH2 · HBr