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7479-05-2

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Basic Information
CAS No.: 7479-05-2
Name: H-D-TRP-OET HCL
Article Data: 21
Molecular Structure:
Molecular Structure of 7479-05-2 (H-D-TRP-OET HCL)
Formula: C13H16N2O2
Molecular Weight: 232.282
Synonyms: Tryptophan,ethyl ester, L- (6CI,7CI,8CI);(S)-Tryptophan ethyl ester;EthylL-tryptophanate;Ethyl tryptophanate;Tryptophan ethyl ester;
EINECS: 231-285-1
Density: 1.211 g/cm3
Melting Point: 218 °C
Boiling Point: 401.2 °C at 760 mmHg
Flash Point: 196.4 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 68.11000
LogP: 3.10310
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Specification

The L-Tryptophan, ethylester is an organic compound with the formula C13H16N2O2. The IUPAC name of this chemical is ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate. With the CAS registry number 7479-05-2, it is also named as Ethyl L-tryptophanate.

Physical properties about L-Tryptophan, ethylester are: (1)ACD/LogP: 1.72; (2)ACD/LogD (pH 5.5): -0.64; (3)ACD/LogD (pH 7.4): 1.06; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.63; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 45.31; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 34.47 Å2; (12)Index of Refraction: 1.618; (13)Molar Refractivity: 67.24 cm3; (14)Molar Volume: 191.7 cm3; (15)Polarizability: 26.65×10-24cm3; (16)Surface Tension: 53.1 dyne/cm; (17)Density: 1.211 g/cm3; (18)Flash Point: 196.4 °C; (19)Enthalpy of Vaporization: 65.22 kJ/mol; (20)Boiling Point: 401.2 °C at 760 mmHg; (21)Vapour Pressure: 1.2E-06 mmHg at 25°C.

Uses of L-Tryptophan, ethylester: it can be used to produce C57H70N6O9 at temperature of 4 °C. It will need solvent CH2Cl2 with reaction time of 60 hours. The yield is about 59%.

L-Tryptophan, ethylester and deactylvinblastine acid azide can be used to produce C57H70N6O9

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H](N)Cc2c1ccccc1nc2
(2)InChI: InChI=1/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1
(3)InChIKey: DABYEOZXRSTEGL-NSHDSACABY
(4)Std. InChI: InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1
(5)Std. InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N