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(S)-1-Benzyl-3-N-Boc-aminopiperidine

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Name

(S)-1-Benzyl-3-N-Boc-aminopiperidine

EINECS N/A
CAS No. 454713-13-4 Density 1.07 g/cm3
PSA 41.57000 LogP 3.50450
Solubility N/A Melting Point N/A
Formula C17H26N2O2 Boiling Point 400.9 °C at 760 mmHg
Molecular Weight 290.406 Flash Point 196.2 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 454713-13-4 ((S)-1-Benzyl-3-N-Boc-aminopiperidine) Hazard Symbols N/A
Synonyms

(R)1-Benzyl-3-[(tert-butoxycarbonyl)amino]piperidine;

Article Data 5

(S)-1-Benzyl-3-N-Boc-aminopiperidine Specification

The systematic name of (S)-1-Benzyl-3-N-Boc-aminopiperidine is tert-butyl N-[(3R)-1-benzyl-3-piperidyl]carbamate. With the CAS registry number 454713-13-4, it is also named as Carbamic acid, N-[(3R)-1-(phenylmethyl)-3-piperidinyl]-, 1,1-dimethylethyl ester. In addition, its molecular formula is C17H26N2O2 and molecular weight is 290.40.

The other characteristics of (S)-1-Benzyl-3-N-Boc-aminopiperidine can be summarized as: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 2.42; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 41.57 Å2; (9)Index of Refraction: 1.542; (10)Molar Refractivity: 85.01 cm3; (11)Molar Volume: 269.9 cm3; (12)Polarizability: 33.7×10-24cm3; (13)Surface Tension: 42.4 dyne/cm; (14)Density: 1.07 g/cm3; (15)Flash Point: 196.2 °C; (16)Enthalpy of Vaporization: 65.18 kJ/mol; (17)Boiling Point: 400.9 °C at 760 mmHg; (18)Vapour Pressure: 1.23E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)N[C@@H]2CCCN(Cc1ccccc1)C2
(2)InChI: InChI=1/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)/t15-/m1/s1
(3)InChIKey: IJLXSEZUQISPRL-OAHLLOKOBU
(4)Std. InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)/t15-/m1/s1
(5)Std. InChIKey: IJLXSEZUQISPRL-OAHLLOKOSA-N

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