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161796-78-7 structure

Iupac Name:sodium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-3-ide
CAS No.:161796-78-7
Molecular Weight:367.399
Molecular Formula:C12H13IN2O4S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1
InChkey
RYXPMWYHEBGTRV-JIDHJSLPSA-N
Canonical Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=C(C=C3)OC.[Na+]
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 161796-78-7 EC: ·ECHA C&L Inventory for CAS: CAS: 161796-78-7 EC:
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:367.399g/mol
  • Molecular Formula:C12H13IN2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:367.097
  • Monoisotopic Mass:367.097
  • Complexity:459
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:81.5A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7MCBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgQAAAAADAzF3ga/1rYIFAqg AzRnZEDK2C1xMrAJ2CA+fJiMbuLkuZuUMChuwBvI6CewUAMOAEAAAgAAACAAgAAEAAAAQAAAAAAA AA==
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