Acetamide, N,N-diethyl-2-(1,8-epoxy-p-menth-2-ylamino)- structure

3D Mol Similar

Acetamide, N,N-diethyl-2-(1,8-epoxy-p-menth-2-ylamino)-

Iupac Name：(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid

CAS No.：56-89-3

Molecular Weight：240.30048

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1. Names and Identifiers

1.1 Name: Acetamide, N,N-diethyl-2-(1,8-epoxy-p-menth-2-ylamino)-
1.2 Synonyms: BRN 1250283 DTXSID60918617 N,N-Diethyl-2-(1,8-epoxy-p-menth-2-ylamino)acetamide N,N-Diethyl-N~2~-(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)glycinamide

1.3 CAS No.: 56-89-3

1.4 CID: 67678

1.5 EINECS(EC#): 296-993-5

1.6 Molecular Formula: C₁₆H₂₆N₂O (isomer)

1.7 Inchi: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

1.8 InChkey: LEVWYRKDKASIDU-IMJSIDKUSA-N

1.9 Canonical Smiles: C(C(C(=O)O)N)SSCC(C(=O)O)N

1.10 Isomers Smiles: C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N

2. Properties

3.1 Melting point: 260-261℃

3.1 Refractive index: -222.5 ° (C=1, 1mol/L HCl)

3.1 Precise Quality: 240.02400

3.1 PSA: 177.24000

3.1 logP: 0.59220

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Packing Group: III

4.1 RIDADR: 25kgs

4.1 WGK Germany: 3

4.1 RTECS: HA2690000

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

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5. Computational chemical data

Molecular Weight：240.30048g/mol
Molecular Formula：C_₁₆H_₂₆N_₂O
Compound Is Canonicalized：True
XLogP3-AA：_6.3
Exact Mass：240.02384922
Monoisotopic Mass：240.02384922
Complexity：192
Rotatable Bond Count：7
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：177
Heavy Atom Count：14
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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