1H-Indole-3-butanoicacid, a-(acetylamino)-, ethyl ester supplier

Name
N-ACETYL-D,L-HOMOTRYPTOPHAN, ETHYL ESTER
EINECS
CAS No. 110504-55-7
Density 1.184 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₀N₂O₃
Boiling Point 536.9 °C at 760 mmHg
Molecular Weight 288.34
Flash Point 278.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-Acetyl-D,L-homotryptophan, ethyl ester;
PSA 71.19000
LogP 2.55920

1H-Indole-3-butanoicacid, a-(acetylamino)-, ethyl ester Specification

The CAS registry number of 1H-Indole-3-butanoicacid, a-(acetylamino)-, ethyl ester is 110504-55-7. It belongs to the product categories of Amino Acids & Derivatives; Indole Derivatives. This chemical is also named as N-Acetyl-D,L-homotryptophan, ethyl ester. In addition, its molecular formula is C₁₆H₂₀N₂O₃ and molecular weight is 288.34. Its systematic name is called ethyl 2-(acetylamino)-4-(1H-indol-3-yl)butanoate.

Physical properties about 1H-Indole-3-butanoicacid, a-(acetylamino)-, ethyl ester are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.28; (6)ACD/BCF (pH 7.4): 18.28; (7)ACD/KOC (pH 5.5): 278.52; (8)ACD/KOC (pH 7.4): 278.52; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 81.23 cm³; (14)Molar Volume: 243.5 cm³; (15)Surface Tension: 48 dyne/cm; (16)Density: 1.184 g/cm³; (17)Flash Point: 278.5 °C; (18)Enthalpy of Vaporization: 81.37 kJ/mol; (19)Boiling Point: 536.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(NC(=O)C)CCc2c1ccccc1nc2
(2)InChI: InChI=1/C16H20N2O3/c1-3-21-16(20)15(18-11(2)19)9-8-12-10-17-14-7-5-4-6-13(12)14/h4-7,10,15,17H,3,8-9H2,1-2H3,(H,18,19)
(3)InChIKey: LEONLGJLYNAMEP-UHFFFAOYAW

Product Name

N-ACETYL-D,L-HOMOTRYPTOPHAN, ETHYL ESTER

1H-Indole-3-butanoicacid, a-(acetylamino)-, ethyl ester Specification

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