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Home> Hot Product Listed A   > AKOS022253991
161973-10-0 structure

AKOS022253991

Iupac Name:magnesium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
CAS No.:161973-10-0
Molecular Weight:713.12100
Molecular Formula:C10H10O4S (isomer)
Names and Identifiers
Synonyms

1h-indazol-5-amine, 3-(5-chloro-2-methoxyphenyl)-

Inchi
InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2
InChkey
KWORUUGOSLYAGD-UHFFFAOYSA-N
Canonical Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]
Properties
Vapour
2.35E-14mmHg at 25°C
Alpha
D20 -128.2° (c = 1 in methanol)
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 161973-10-0 EC: AKOS022253991 ·ECHA C&L Inventory for CAS: CAS: 161973-10-0 EC: AKOS022253991
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:713.12100g/mol
  • Molecular Formula:C10H10O4S
  • Compound Is Canonicalized:True
  • Exact Mass:712.199
  • Monoisotopic Mass:712.199
  • Complexity:453
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:163A^2
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/uABgACAAAAAAAAAAAAAAAWLAAAA8eIEAAAAAAFgB/gAAHgQAAAAADAzF3ga/1rYIFAqg AzRnZEDK2C1xMrAJ2CA+fJiMbuLkuZuUMChuwBvI6CewUAMOAEAAAgAAACAAgAAEAAAAQAAAAAAA AA==
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