CAS No.114636-30-5,(S)-(-)-1-BENZYL-3-ACETAMIDOPYRROLIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	114636-30-5
Name:	(S)-(-)-1-BENZYL-3-ACETAMIDOPYRROLIDINE
Article Data:	2

Formula:	C₁₃H₁₈N₂O
Molecular Weight:	218.299
Synonyms:	Acetamide,N-[1-(phenylmethyl)-3-pyrrolidinyl]-, (S)-;(3S)-(-)-1-Benzyl-3-acetamidopyrrolidine;
Density:	1.1 g/cm³
Melting Point:	44-46 °C
Boiling Point:	387.3 °C at 760 mmHg
Flash Point:	188 °C
Appearance:	white or cream-colored solid
Safety:	22-24/25
PSA:	32.34000
LogP:	1.72580

Synthetic route

: 108-24-7
acetic anhydride

: 114636-29-2
(3S)-3-azido-1-(phenylmethyl)pyrrolidine

A: 114636-33-8
(R)-N-(1-benzylpyrrolidine-3-yl)acetamide

B: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
With pyridine; hydrogen; triethylamine 1.) methanol, 4 atm, room temperature, 4 h, 2.) room temperature, 16 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 108-24-7
acetic anhydride

: 114715-38-7
(3S)-1-benzyl-3-pyrrolidinamine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
With pyridine Yield given;

: 131852-53-4
(S)-1-benzyl-3-(tert-butoxycarbonylamino)pyrrolidine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: CF3CO2H / CH2Cl2 2: pyridine View Scheme

: 101385-90-4, 101930-07-8, 101979-03-7, 775-15-5
(R)-N-benzyl-3-hydroxypyrrolidine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 84 percent / triethylamine / CH2Cl2 / 1.) 0 deg C, 20 min, 2.) room temperature, 1.5 h 2: 87 percent / tetra-n-butylammonium azide / acetonitrile / 1 h / 65 °C 3: 1.) hydrogen, 2.) pyridine, triethylamine / 1.) methanol, 4 atm, room temperature, 4 h, 2.) room temperature, 16 h View Scheme

: 114715-35-4
(R)-3-methanesulfonyloxy-1-(phenylmethyl)-pyrrolidine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 87 percent / tetra-n-butylammonium azide / acetonitrile / 1 h / 65 °C 2: 1.) hydrogen, 2.) pyridine, triethylamine / 1.) methanol, 4 atm, room temperature, 4 h, 2.) room temperature, 16 h View Scheme

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Specification

The systematic name of N-((S)-1-Benzylpyrrolidin-3-yl)acetamide is N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide. With the CAS registry number 114636-30-5, it is also named as (S)-(-)-1-Benzyl-3-acetylaminopyrrolidine. The product's molecular formula is C₁₃H₁₈N₂O and its molecular weight is 218.29. In addition, it is white or cream-colored solid, and should be stored in closed, cool and dry warehouse.

The other characteristics of N-((S)-1-Benzylpyrrolidin-3-yl)acetamide can be summarized as: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.06; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.6; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 64.74 cm³; (14)Molar Volume: 198.2 cm³; (15)Surface Tension: 44.5 dyne/cm; (16)Density: 1.1 g/cm³; (17)Flash Point: 188 °C; (18)Melting Point: 44-46 °C; (19)Enthalpy of Vaporization: 63.63 kJ/mol; (20)Boiling Point: 387.3 °C at 760 mmHg; (21)Vapour Pressure: 3.33E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: when you use it, please do not breathe dust and avoid contact with skin and eyes. Moreover, please avoid contact with heat, sparks, flame, strong oxidants, strong reducing agents and acid.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(N[C@H]2CCN(Cc1ccccc1)C2)C
(2)InChI:InChI=1/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m0/s1
(3)InChIKey:CMSWETNAAPYFSH-ZDUSSCGKBD
(4)Std. InChI:InChI=1S/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m0/s1
(5)Std. InChIKey:CMSWETNAAPYFSH-ZDUSSCGKSA-N