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Home> Hot Product Listed 3   > 3-methyl-2-phenylpyrrol-1-ylamine
888731-85-9 structure

3-methyl-2-phenylpyrrol-1-ylamine

Iupac Name:6-ethylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CAS No.:888731-85-9
Molecular Weight:227.278
Molecular Formula:C17H12FN3O3 (isomer)
Names and Identifiers
Synonyms

1179814-48-2

Inchi
InChI=1S/C10H13NO3S/c1-2-15(12,13)8-3-4-10-9(7-8)11-5-6-14-10/h3-4,7,11H,2,5-6H2,1H3
InChkey
XKOPINAJTBBCAH-UHFFFAOYSA-N
Canonical Smiles
CCS(=O)(=O)C1=CC2=C(C=C1)OCCN2
Computational chemical data
  • Molecular Weight:227.278g/mol
  • Molecular Formula:C17H12FN3O3
  • Compound Is Canonicalized:True
  • Exact Mass:227.062
  • Monoisotopic Mass:227.062
  • Complexity:309
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.8A^2
  • Heavy Atom Count:15
  • 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: AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQQAAAACAzl0Aayx4LABAqA ACRCQHDCCAAhKhAIiJgPbIgOJiLksZuHOCzk0BH46AeQQAAAAIAAACAAEAABAAAAQAAgAAAAAAAA AA==
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