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1-Boc-4-[4-(methylsulfonyl)-2-nitrophenyl]piperidin-4-amine structure
1-Boc-4-[4-(methylsulfonyl)-2-nitrophenyl]piperidin-4-amine structure

1-Boc-4-[4-(methylsulfonyl)-2-nitrophenyl]piperidin-4-amine

Iupac Name:rubidium(1+);tetrafluoroborate
CAS No.: 18909-68-7
Molecular Weight:172.271
Modify Date.: 2022-02-11 09:42
1. Names and Identifiers
1.1 Name
1-Boc-4-[4-(methylsulfonyl)-2-nitrophenyl]piperidin-4-amine
1.2 Synonyms

1-BOC-4-[4-(METHYLSULPHONYL)-2-NITROPHENYL]PIPERIDIN-4-AMINE 1-Piperidinecarboxylic acid, 4-amino-4-[4-(methylsulfonyl)-2-nitrophenyl]-, 1,1-dimethylethyl ester 2-Methyl-2-propanyl 4-amino-4-[4-(methylsulfonyl)-2-nitrophenyl]-1-piperidinecarboxylate MFCD07783459

1.3 CAS No.
18909-68-7
1.4 CID
23696894
1.5 Molecular Formula
C12H12N2O4 (isomer)
1.6 Inchi
InChI=1S/BF4.Rb/c2-1(3,4)5;/q-1;+1
1.7 InChkey
MERZTPVDEIGCOQ-UHFFFAOYSA-N
1.8 Canonical Smiles
[B-](F)(F)(F)F.[Rb+]
1.9 Isomers Smiles
[B-](F)(F)(F)F.[Rb+]
2. Properties
3.1 Density
1.204±0.06 g/cm3(Predicted)
3.1 Melting point
decomposes at 612℃ [KIR78]
3.1 Precise Quality
171.91500
3.1 PSA
0.00000
3.1 logP
1.30000
3. Safety and Handling
4.1 Risk Statements
34
4.1 Safety Statements
26-36/37/39
4.1 RIDADR
1759
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 172.271g/mol
  • Molecular Formula: C12H12N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 171.9147076
  • Monoisotopic Mass: 171.9147076
  • Complexity: 23
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 6
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADcQIAAcAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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