6-acetylamino-4-hydroxy-quinoline-3-carboxylic acid ethyl ester structure

3D Mol Similar

6-acetylamino-4-hydroxy-quinoline-3-carboxylic acid ethyl ester

: Iupac Name：(3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol; CAS No.: 110615-47-9; Molecular Weight：348.47484; Modify Date.: 2022-11-25 02:24

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 6-acetylamino-4-hydroxy-quinoline-3-carboxylic acid ethyl ester; 1.2 Synonyms; 6-Acetylamino-4-hydroxy-chinolin-3-carbonsaeure-aethylester 6-Acetylamino-4-hydroxy-quinoline-3-carbox ylic acid ethyl ester 6-Acetylamino-4-hydroxy-quinoline-3-carboxylic acid ethyl ester AKOS002328939 AKOS005588253 BB 0222130 BB0222130 BBL028700 ethyl 6-(acetylamino)-4-hydroxyquinoline-3-carboxylate ethyl 6-(acetylamino)-4-oxo-1,4-dihydroquinoline-3-carboxylate F2183-0008 MCULE-4794974383 ST50794399 STK658116 STL372956 ZINC26463071; View all

1.3 CAS No.: 110615-47-9

1.4 CID: 10893439

1.5 Molecular Formula: C₁₉H₁₄ClN (isomer)

1.6 Inchi: InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18?/m1/s1

1.7 InChIkey: PYIDGJJWBIBVIA-IHAUNJBESA-N

1.8 Canonical Smiles: CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O

1.9 Isomers Smiles: CCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

2. Properties

2.1 Density: 1.4±0.1 g/cm3 (Predicted)

2.1 Boiling point: 383.3±42.0 C at 760 mmHg (Predicted)

2.1 Flash Point: 203.4±24.0 C (Predicted)

2.1 Precise Quality: 348.25100

2.1 PSA: 99.38000

2.1 logP: 1.72380

3. Safety and Handling

3.1 Hazard Declaration: H315

3.1 Caution Statement: P264, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P362

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H315 Causes skin irritation H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 348.47484g/mol
Molecular Formula: C_₁₉H_₁₄ClN
Compound Is Canonicalized: True
XLogP3-AA: 3.5
Exact Mass: 348.25118886
Monoisotopic Mass: 348.25118886
Complexity: 301
Rotatable Bond Count: 13
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 99.4
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 4
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4KwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Question & Answer

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CAS 110615-47-9 LAURYL GLUCOSIDE Daily Chemicals