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Home> Encyclopedia > Hot Product Listed 2   > 2-Propanol,1-[(4-amino-6-butoxy-1,3,5-triazin-2-yl)amino]-
1187446-93-0 structure

2-Propanol,1-[(4-amino-6-butoxy-1,3,5-triazin-2-yl)amino]-

Iupac Name:(3aR,8aR)-4,4,8,8-tetrakis(3,5-diethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CAS No.:1187446-93-0
Molecular Weight:797.073
Molecular Formula:C11H6O (isomer)
Names and Identifiers
Synonyms

1-[(6-Butoxy-4-amino-1,3,5-triazin-2-yl)amino]-2-propanol

Inchi
InChI=1S/C53H65O4P/c1-11-36-24-37(12-2)29-44(28-36)52(45-30-38(13-3)25-39(14-4)31-45)49-50(55-51(9,10)54-49)53(46-32-40(15-5)26-41(16-6)33-46,47-34-42(17-7)27-43(18-8)35-47)57-58(56-52)48-22-20-19-21-23-48/h19-35,49-50H,11-18H2,1-10H3/t49-,50-/m1/s1
InChkey
BNAMLZQDVVNLSE-CDKYPKJRSA-N
Canonical Smiles
CCC1=CC(=CC(=C1)C2(C3C(C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)CC)CC)C6=CC(=CC(=C6)CC)CC)OC(O3)(C)C)C7=CC(=CC(=C7)CC)CC)CC
Isomers Smiles
CCC1=CC(=CC(=C1)C2([C@H]3[C@H](C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)CC)CC)C6=CC(=CC(=C6)CC)CC)OC(O3)(C)C)C7=CC(=CC(=C7)CC)CC)CC
Properties
Density
1.208
Boiling Point
364.4°C at 760 mmHg
Flash Point
231.8°C
Computational chemical data
  • Molecular Weight:797.073g/mol
  • Molecular Formula:C11H6O
  • Compound Is Canonicalized:True
  • Exact Mass:796.462
  • Monoisotopic Mass:796.462
  • Complexity:1070
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:36.9A^2
  • Heavy Atom Count:58
  • Defined Atom Stereocenter Count:2
  • 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: AAADcfB8OAIAAAAAAAAAAAAAAAAAASAAAAAwYMGDBIAAAACRVAAAGggAACAADFSgmAIyCIAABRCA AiBCAAACAAAgAAAIiAAACIgZJiKAERCiMAAlwAEOiAfAwPAOgAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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