2a-Methyl-2a,3,4,5-tetrahydro-naphthostyril structure

3D Mol Similar

2a-Methyl-2a,3,4,5-tetrahydro-naphthostyril

: Iupac Name：[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate; CAS No.: 96829-58-2; Molecular Weight：495.745; Modify Date.: 2024-03-20 07:45

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1. Names and Identifiers

: 1.1 Name; 2a-Methyl-2a,3,4,5-tetrahydro-naphthostyril; 1.2 Synonyms; 2a-Methyl-2a,3,4,5-tetrahydro-1H-benzo[cd]indol-2-one Benz[cd]indol-2(1H)-one, 2a,3,4,5-tetrahydro-2a-methyl-

1.3 CAS No.: 96829-58-2

1.4 CID: 3034010

1.5 Molecular Formula: C₁₂H₁₅N₃O₂ (isomer)

1.6 Inchi: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1

1.7 InChIkey: AHLBNYSZXLDEJQ-FWEHEUNISA-N

1.8 Canonical Smiles: CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O

1.9 Isomers Smiles: CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

2. Properties

2.1 Melting point: <50oC

2.1 Refractive index: 1.469

2.1 Flash Point: 218.0±27.3 C (Predicted)

2.1 Precise Quality: 495.39200

2.1 PSA: 81.70000

2.1 logP: 7.90870

3. Safety and Handling

3.1 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 3

3.1 RTECS: OH3167600

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight: 495.745g/mol
Molecular Formula: C_₁₂H_₁₅N_₃O_₂
Compound Is Canonicalized: True
XLogP3-AA: 10
Exact Mass: 495.39237379
Monoisotopic Mass: 495.39237379
Complexity: 579
Rotatable Bond Count: 23
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 81.7
Heavy Atom Count: 35
Defined Atom Stereocenter Count: 4
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: AAADcfB6OAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABAAIAACQmAAAAAAAAAAAAIGIAAACABYAgCAHAAAFNgAQAAGI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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