CAS No.110504-55-7,N-ACETYL-D,L-HOMOTRYPTOPHAN, ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	110504-55-7
Name:	N-ACETYL-D,L-HOMOTRYPTOPHAN, ETHYL ESTER

Formula:	C₁₆H₂₀N₂O₃
Molecular Weight:	288.34
Synonyms:	N-Acetyl-D,L-homotryptophan, ethyl ester;
Density:	1.184 g/cm³
Boiling Point:	536.9 °C at 760 mmHg
Flash Point:	278.5 °C
PSA:	71.19000
LogP:	2.55920

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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