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Home> Hot Product Listed T   > T6548225
55008-18-9 structure

T6548225

Iupac Name:methyl 3-amino-2-hydroxy-5-methoxybenzoate
CAS No.:55008-18-9
Molecular Weight:197.19
Molecular Formula:C21H25N3O3 (isomer)
Names and Identifiers
Synonyms

MCULE-3883512089 MOLPORT-009-325-165 n-{[2-(propan-2-yloxy)pyridin-3-yl]methyl}-2h-1,3-benzodioxole-5-carboxamide Z435233536 ZINC40121373

Inchi
InChI=1S/C9H11NO4/c1-13-5-3-6(9(12)14-2)8(11)7(10)4-5/h3-4,11H,10H2,1-2H3
InChkey
NTVKQJJOZHOPBI-UHFFFAOYSA-N
Canonical Smiles
COC1=CC(=C(C(=C1)C(=O)OC)O)N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:197.19g/mol
  • Molecular Formula:C21H25N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:197.069
  • Monoisotopic Mass:197.069
  • Complexity:209
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:81.8A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAyBmAIyzoBABgCI AiTSSACCCAAkIgAAiAEHbMgOJzaWtZuAcWBn8BkI+Yf+2DGOAQABQgAIEAACAAKEABAgAAAAAAAA AA==
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