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T6634199 structure
T6634199 structure

T6634199

Iupac Name:azanium;acetate
CAS No.: 631-61-8
Molecular Weight:77.083
Modify Date.: 2022-04-11 06:10
1. Names and Identifiers
1.1 Name
T6634199
1.2 Synonyms

MCULE-5553131857 MOLPORT-009-547-995 n1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide Z411469310 ZINC43602754

1.3 CAS No.
631-61-8
1.4 CID
517165
1.5 Molecular Formula
C13H17N3O3S (isomer)
1.6 Inchi
InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
1.7 InChkey
USFZMSVCRYTOJT-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)[O-].[NH4+]
1.9 Isomers Smiles
CC(=O)[O-].[NH4+]
2. Properties
3.1 Melting point
110-112℃
3.1 Refractive index
1.4350 (estimate)
3.1 Precise Quality
77.04770
3.1 PSA
40.54000
3.1 logP
0.41480
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 RIDADR
UN 9079
4.1 WGK Germany
3
4.1 RTECS
AF3675000
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) 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

5. Computational chemical data
  • Molecular Weight: 77.083g/mol
  • Molecular Formula: C13H17N3O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 77.047678466
  • Monoisotopic Mass: 77.047678466
  • Complexity: 25.5
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 41.1
  • Heavy Atom Count: 5
  • 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: AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQAAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Essentially it is the difference between the crystal lattice energy of the salt and the net solvation energy of the salt’s ions, taking into account the loss of energy of attraction between the solvent molecules themselve’s. If the net total of all this reqquires input of enthalpy, then the solut...
  • I am going to try to prepare some P2NP from benzaldehyde and nitroethane following this procedure: The aldehyde (5g), 5 ml. of the nitroalkane, and 2g of ammonium acetate were added to 20 ml of glacial acetic acid. The resulting solution was refluxed for two hours and then poured into ice-water. If...
  • I'm trying to calculate the pH of a 1M N H X 4 C H X 3 C O O N H X 4 C H X 3 C O O . I know that I'll have these reactions: N H X 4 C H X 3 C O O ? ? ? ? N H X 4 X + + C H X 3 C O O X ? N H X 4 C H X 3 C O O ? ? ? ? N H X 4 X + + C H X 3 C O O X ? N H X 4 X + ? ? ? ? N H X 3 + H X + N H X 4 X + ? ?...
  • Buffer solutions are typically prepared by dissolving an appropriate salt in water and then adjusting the p H " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" p H p H to the desired position by addition of the conjugate acid or base. For example, to prepare a ...