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Home> Hot Product Listed 1   > 1-Piperazinamine,4-(diphenylmethyl)-
491-54-3 structure

1-Piperazinamine,4-(diphenylmethyl)-

Iupac Name:3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
CAS No.:491-54-3
Molecular Weight:300.266
Molecular Formula:C9H9NO2 (isomer)
Names and Identifiers
Synonyms

1-Amino-4-(diphenylmethyl)piperazine 4-benzhydrylpiperazin-1-amine Piperazine,1-amino-4-(diphenylmethyl)- (7CI,8CI)

Inchi
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
InChkey
SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Properties
Melting Point
156-157 °C(lit.)
Boiling Point
542.4°C at 760 mmHg
Vapour
1.94E-12mmHg at 25°C
Refractive Index
1.709
Flash Point
544.9°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:300.266g/mol
  • Molecular Formula:C9H9NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:300.063
  • Monoisotopic Mass:300.063
  • Complexity:465
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.2A^2
  • Heavy Atom Count:22
  • 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: AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCI AqBSAAICCAAkIAAIiAFGCMgMJzaGNRqCeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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