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(S)-N-(Butoxycarbonyl)-4-aminophenylalaninol

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Name

(S)-N-(Butoxycarbonyl)-4-aminophenylalaninol

EINECS N/A
CAS No. 188404-34-4 Density 1.139g/cm3
PSA 88.07000 LogP 2.48410
Solubility N/A Melting Point N/A
Formula C14H22N2O3 Boiling Point 482 °C at 760 mmHg
Molecular Weight 266.34 Flash Point 245.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 188404-34-4 ((S)-N-(Butoxycarbonyl)-4-aminophenylalaninol) Hazard Symbols N/A
Synonyms

Carbamicacid, [2-(4-aminophenyl)-1-(hydroxymethyl)ethyl]-, butyl ester, (S)-;(S)-N-(Butoxycarbonyl)-4-aminophenylalaninol;

Article Data 2

(S)-N-(Butoxycarbonyl)-4-aminophenylalaninol Specification

The (S)-N-(Butoxycarbonyl)-4-aminophenylalaninol with the cas number 188404-34-4 is also called Carbamic acid,[(1S)-2-(4-aminophenyl)-1-(hydroxymethyl)ethyl]-, butyl ester (9CI). The systematic name is butyl [(1S)-1-(4-aminobenzyl)-2-hydroxyethyl]carbamate. Its molecular formula is C14H22N2O3. It should be stored in dry and cool environment.
 

The properties of the chemical are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 10.5; (6)ACD/BCF (pH 7.4): 12.01; (7)ACD/KOC (pH 5.5): 180.22; (8)ACD/KOC (pH 7.4): 206.1; (9)#H bond acceptors: 5; (10)#H bond donors: 4  ; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 74.69 cm3; (15)Molar Volume: 233.7 cm3; (16)Polarizability: 29.61×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Enthalpy of Vaporization: 78.67 kJ/mol; (19)Vapour Pressure: 4.21×10-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)N[C@@H](Cc1ccc(N)cc1)CO
(2)InChI: InChI=1/C14H22N2O3/c1-2-3-8-19-14(18)16-13(10-17)9-11-4-6-12(15)7-5-11/h4-7,13,17H,2-3,8-10,15H2,1H3,(H,16,18)/t13-/m0/s1
(3)InChIKey: OSUKKPIXRGNCBB-ZDUSSCGKBE

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