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124044-66-2

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Basic Information
CAS No.: 124044-66-2
Name: D-Homophenylalanine ethyl ester
Article Data: 16
Molecular Structure:
Molecular Structure of 124044-66-2 (D-Homophenylalanine ethyl ester)
Formula: C12H17NO2
Molecular Weight: 207.272
Synonyms: Benzenebutanoicacid, a-amino-, ethyl ester, (R)-;(R)-(-)-Homophenylalanine ethyl ester;D-Homophenylalanine ethyl ester;
Density: 1.058g/cm3
Boiling Point: 311.4 °C at 760 mmHg
Flash Point: 164.8 °C
PSA: 52.32000
LogP: 2.20990
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Specification

The D-Homophenylalanine ethyl ester, with CAS registry number 124044-66-2, has the systematic name of ethyl (2S)-2-amino-4-phenylbutanoate. Besides this, it is also called benzenebutanoic acid, α-amino-, ethyl ester, (alphaS)-. And the chemical formula of this chemical is C12H17NO2.

Physical properties of D-Homophenylalanine ethyl ester: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 29.54 Å2; (7)Index of Refraction: 1.52; (8)Molar Refractivity: 59.6 cm3; (9)Molar Volume: 195.8 cm3; (10)Polarizability: 23.62×10-24cm3; (11)Surface Tension: 40.5 dyne/cm; (12)Density: 1.058 g/cm3; (13)Flash Point: 164.8 °C; (14)Enthalpy of Vaporization: 55.23 kJ/mol; (15)Boiling Point: 311.4 °C at 760 mmHg; (16)Vapour Pressure: 0.000564 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H](N)CCc1ccccc1
(2)InChI: InChI=1/C12H17NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1
(3)InChIKey: WFLQXECQLHZKMV-NSHDSACABS
(4)Std. InChI: InChI=1S/C12H17NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1
(5)Std. InChIKey: WFLQXECQLHZKMV-NSHDSACASA-N