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Acetamide,N,N'-carbonylbis- structure
Acetamide,N,N'-carbonylbis- structure

Acetamide,N,N'-carbonylbis-

Iupac Name:(2S)-pyrrolidine-2-carboxylic acid
CAS No.: 147-85-3
Molecular Weight:115.13
Modify Date.: 2022-03-15 00:15
1. Names and Identifiers
1.1 Name
Acetamide,N,N'-carbonylbis-
1.2 Synonyms

1,3-Diacetylurea 1,3-Diacetyl-urea Acetamide, N,N′-carbonylbis- Acetamide, N,N'-carbonylbis- Acetamide,n,n-carbonylbis- Acetamide,N'-carbonylbis- acetamido ketone ARONIS27187 Diacetylurea DS-006300 DTXSID10213240 EINECS 211-324-9 KS-000048O5 MCULE-1033848283 n-(acetylcarbamoyl)acetamide N,N′-Carbonylbis(acetamide) N,N′-Carbonylbis[acetamide] N,N′-Diacetylurea N,N'-Carbonylbis(acetamide) N,N'-carbonyldiacetamide N,N'-Diacetylurea NS00035580 NSC 115597 NSC115597 Urea, 1,3-diacetyl- Urea,1,3-diacetyl- (6CI,7CI,8CI) Urea,3-diacetyl- ZINC1505080

1.3 CAS No.
147-85-3
1.4 CID
145742
1.5 Molecular Formula
C36H49N3O8S (isomer)
1.6 Inchi
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
1.7 InChkey
ONIBWKKTOPOVIA-BYPYZUCNSA-N
1.8 Canonical Smiles
C1CC(NC1)C(=O)O
1.9 Isomers Smiles
C1C[C@H](NC1)C(=O)O
2. Properties
3.1 Density
1.23
3.1 Melting point
228 °C (dec.)(lit.)
3.1 Boiling point
494.4°Cat760mmHg
3.1 Refractive index
-85 ° (C=4, H2O)
3.1 Flash Point
°C
3.1 Vapour pressure
0.00615mmHg at 25°C
3.1 Precise Quality
115.06300
3.1 PSA
49.33000
3.1 logP
0.15180
3.1 Solubility
0.49 M
3.2 Water Solubility
0.49 M
3. Safety and Handling
4.1 Risk Statements
36/37/38-22
4.1 Safety Statements
24/25-36/37/39-26
4.1 RIDADR
UN 2910 7
4.1 WGK Germany
3
4.1 RTECS
TW3584000
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: 115.13g/mol
  • Molecular Formula: C36H49N3O8S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 115.063328530
  • Monoisotopic Mass: 115.063328530
  • Complexity: 103
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 49.3
  • Heavy Atom Count: 8
  • 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: AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation