3D Mol Similar

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

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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

View all

5. Computational chemical data

Molecular Weight: 115.13g/mol
Molecular Formula: C_₃₆H_₄₉N_₃O_₈S
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

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61796-02-9 Acetamide, N,N'-carbonylbis[N-1-piperidinyl-

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38952-62-4 Morpholine, 4,4'-carbonylbis

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153986-50-6 Palladium, carbonylbis(triphenylphosphine)-

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