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Home> Hot Product Listed P   > Phosphonic acid,[3-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-4-hydroxybutyl]-,monoethyl est...
783368-48-9 structure

Phosphonic acid,[3-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-4-hydroxybutyl]-,monoethyl ester, (R)- (9CI)

Iupac Name:(3R)-3-amino-1-benzylazepan-2-one
CAS No.:783368-48-9
EINECS(EC#): 258-965-0
Molecular Weight:218.3g/mol
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

[(3r)-3-[(2-amino-6-oxo-3h-purin-9-yl)methoxy]-4-hydroxybutyl]-ethoxyphosphinic acid [(r)-3-[[(2-amino-1,6-dihydro-6-oxo-9h-purin)-9-yl]methoxy]-4-hydroxybutyl]phosphonic acid ethyl ester [3-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethoxy)-4-hydroxy-butyl]-phosphonic acid monoethyl ester AC1L4UFC AC1Q6S7Q CHEMBL1178456 ethyl hydrogen{(3r)-3-[(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)methoxy]-4-hydroxybutyl}phosphonate LP075364 phosphonic acid, (3-((2-amino-1,6-dihydro-6-oxo-9h-purin-9-yl)methoxy)-4-hydroxybutyl)-, monoethyl ester, (r)- SR 3727A sr3727a sr-3727a

Inchi
InChI=1S/C13H18N2O/c14-12-8-4-5-9-15(13(12)16)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m1/s1
InChkey
WUBFFASJCUPUCX-GFCCVEGCSA-N
Canonical Smiles
C1CCN(C(=O)C(C1)N)CC2=CC=CC=C2
Properties
Boiling Point
366.4°Cat760mmHg
Flash Point
29.5 °C
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:218.3g/molg/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:218.142
  • Monoisotopic Mass:218.142
  • Complexity:236
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:46.3A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:1
  • 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: AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAQAAAADCjBmAQwAINAAACI AiFSEACCAAAgAAAIiIGIBIgIYDKAkRGUIAhglgCIiAcYiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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