N-benzyl-N-[2-(morpholin-4-yl)ethyl]benzamide hydrochloride (1:1)

Iupac Name：(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic
acid

CAS No.：103213-32-7

Molecular Weight：585.71134

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1. Names and Identifiers

1.1 Name: N-benzyl-N-[2-(morpholin-4-yl)ethyl]benzamide hydrochloride (1:1)
1.2 Synonyms: AC1L3R2S AC1Q3E0M AR-1K6326 benzamide, n-benzyl-n-(2-morpholinoethyl)-, hydrochloride KB-286993 n-benzyl-n-(2-morpholin-4-ylethyl)benzamide hydrochloride n-benzyl-n-(2-morpholinoethyl)benzamide hydrochloride n-benzyl-n-[2-(morpholin-4-yl)ethyl]benzamide hydrochloride n-benzyl-n-[2-(morpholin-4-yl)ethyl]benzamide hydrochloride(1:1)

1.3 CAS No.: 103213-32-7

1.4 CID: 128239

1.5 Molecular Formula: C₈H₁₅NO (isomer)

1.6 Inchi: InChI=1/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1

1.7 InChkey: KLBPUVPNPAJWHZ-UMSFTDKQSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

1.9 Isomers Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=
CC=C5C6=CC=CC=C46

2. 3D Conformer

3. Properties

3.1 Density: 0.949

3.2 Melting Point: 172-177℃

3.3 Vapour: 1.68E-24mmHg at 25°C

3.4 Refractive Index: 18 ° (C=1, THF)

3.5 Alpha: 16 o (C=1, THF)

4. Safety and Handling

4.1 Risk Statements: R36/37/38

4.2 Safety Statements: S22;S24/25

5. 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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6. Computational chemical data

Molecular Weight：585.71134g/mol
Molecular Formula：C_₈H_₁₅NO
Exact Mass：585.197379
Monoisotopic Mass：585.197379
Complexity：841
Rotatable Bond Count：11
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：101
Heavy Atom Count：43
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

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