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Acetamide,N-[4-[3-(acetylamino)-4-isoquinolinyl]phenyl]-2-[bis(2-hydroxyethyl)amino]- structure
Acetamide,N-[4-[3-(acetylamino)-4-isoquinolinyl]phenyl]-2-[bis(2-hydroxyethyl)amino]- structure

Acetamide,N-[4-[3-(acetylamino)-4-isoquinolinyl]phenyl]-2-[bis(2-hydroxyethyl)amino]-

Iupac Name:diphenylmethanone
CAS No.: 119-61-9
Molecular Weight:182.2179
Modify Date.: 2022-04-22 20:57
1. Names and Identifiers
1.1 Name
Acetamide,N-[4-[3-(acetylamino)-4-isoquinolinyl]phenyl]-2-[bis(2-hydroxyethyl)amino]-
1.2 Synonyms

AC1L81W0 DTXSID40214366 HE371687 n-(4-(3-(acetylamino)-4-isoquinolinyl)phenyl)-2-(bis(2-hydroxyethyl)amino)acetamide n-[4-(3-acetamido-4-isoquinolyl)phenyl]-2-[bis(2-hydroxyethyl)amino]acetamide n-[4-(3-acetamidoisoquinolin-4-yl)phenyl]-2-[bis(2-hydroxyet n-[4-(3-acetamidoisoquinolin-4-yl)phenyl]-2-[bis(2-hydroxyethyl)amino]acetamide nsc 267221 nsc267221 PUK10VOH59 UNII-PUK10VOH59

1.3 CAS No.
119-61-9
1.4 CID
3102
1.5 Molecular Formula
C24H25ClN4O4S (isomer)
1.6 Inchi
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
1.7 InChkey
RWCCWEUUXYIKHB-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
1.9 Isomers Smiles
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
2. Properties
3.1 Melting point
47-49℃
3.1 Boiling point
378°Cat760mmHg
3.1 Refractive index
1.5893
3.1 Flash Point
343.831 °C
3.1 Vapour pressure
0.000823mmHg at 25°C
3.1 Precise Quality
182.07300
3.1 PSA
17.07000
3.1 logP
2.91760
3. Safety and Handling
4.1 Symbol
GHS08;GHS09;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38;R50/53
4.1 Safety Statements
S26;S29;S37/39;S61
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H351; H410
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P273-P281-P501
4.1 WGK Germany
2
4.1 RTECS
DI9950000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 182.2179g/mol
  • Molecular Formula: C24H25ClN4O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 182.073164938
  • Monoisotopic Mass: 182.073164938
  • Complexity: 165
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 14
  • 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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Ethereal solvents are often distilled from metals such as sodium In the presence of benzophenone as an indicator. When the still is good, the benzophenone is blue/purple, when it goes yellow/brown the still is bad. Classically we thought that the colour was related to moisture (ie. A purple colour ...
  • The ketone carbonyl group is less reactive to nucleophilic attack than aldehyde since the alkyl group in ketone is electron-donating towards the carbon. Is this the same case for benzophenone, where there is a phenyl group? Phenyl groups are usually electron-withdrawing, but in the case of benzophe...
  • I am working with two solids and I know that they are benzophenone (s)(ketone) and salicylic acid (s) (carboxylic acid). I am curious to know what is/are the best method of extraction and purification? In other words, would extraction be the only method that these two can be separated because one i...
  • I would like to know the method of syntheses of making 1,1-diphenyl-1-butene ( C X 16 H X 16 ) " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" ( C X 16 H X 16 ) ( C X 16 H X 16 ) from benzophenone ( ( C X 6 H X 5 ) X 2 C O , " style="position: relative;" tabi...
8. Realated Product Infomation