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Home> Hot Product Listed 4   > 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-ox o-6-(((tetrahydro-5-methyl-2-...
638141-64-7 structure

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-ox o-6-(((tetrahydro-5-methyl-2-furanyl)carbonyl)amino)-, (2S-(2-alpha,5- alpha,6-beta))-

Iupac Name:2-pyrrolidin-2-yl-1H-benzimidazole
CAS No.:638141-64-7
Molecular Weight:187.246
Molecular Formula:C18H18O4 (isomer)
Names and Identifiers
Synonyms

(2s,5r,6r)-3,3-dimethyl-6-[(5-methyloxolane-2-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((tetrahydro-5-methyl-2-furanyl)carbonyl)amino)-, (2s-(2-alpha,5-alpha,6-beta))- AC1L4GCP DTXSID40197069 LS-149866

Inchi
InChI=1S/C11H13N3/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2,(H,13,14)
InChkey
FHGVBMUGKDNVNB-UHFFFAOYSA-N
Canonical Smiles
C1CC(NC1)C2=NC3=CC=CC=C3N2
Properties
Refractive Index
1.653
Flash Point
181.1°C
Safety and Handling
HazardClass
IRRITANT
Computational chemical data
  • Molecular Weight:187.246g/mol
  • Molecular Formula:C18H18O4
  • Compound Is Canonicalized:True
  • Exact Mass:187.111
  • Monoisotopic Mass:187.111
  • Complexity:207
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.7A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzAAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHAAQAAAACCjBFwQx0LbJkACg ASZiZACCgC2hEqAJmaA4dJiIaKLAmZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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