CAS No.2361-96-8,AC-PHE-OET Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2361-96-8
Name:	AC-PHE-OET
Article Data:	51

Formula:	C₁₃H₁₇NO₃
Molecular Weight:	235.283
Synonyms:	N-Acetyl-l-phenylalanine ethyl ester;
EINECS:	219-108-6
Density:	1.096 g/cm³
Melting Point:	66-67 °C
Boiling Point:	402.1 °C at 760 mmHg
Flash Point:	197 °C
Solubility:	4.13g/L(28 oC)
PSA:	55.40000
LogP:	1.68780

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Specification

The L-Phenylalanine,N-acetyl-, ethyl ester, with the CAS registry number of 2361-96-8, is also known as N-Acetyl-l-phenylalanine ethyl ester. It belongs to the product categories of Amino Acids; A - H; Amino Acids; Modified Amino Acids. Its EINECS registry number is 219-108-6. Its molecular formula is C₁₃H₁₇NO₃ and molecular weight is 235.28. What's more, its IUPAC name is Ethyl (2S)-2-acetamido-3-phenylpropanoate.

Physical properties about the L-Phenylalanine,N-acetyl-, ethyl ester are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.83; (6)ACD/BCF (pH 7.4): 9.83; (7)ACD/KOC (pH 5.5): 178.71; (8)ACD/KOC (pH 7.4): 178.71; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 64.32 cm³; (15)Molar Volume: 214.5 cm³; (16)Surface Tension: 39.4 dyne/cm; (17)Density: 1.096 g/cm³; (18)Flash Point: 197 °C; (19)Enthalpy of Vaporization: 65.32 kJ/mol; (20)Boiling Point: 402.1 °C at 760 mmHg; (21)Vapour Pressure: 1.12E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)[C@@H](NC(=O)C)Cc1ccccc1
(2) InChI: InChI=1/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)/t12-/m0/s1
(3) InChIKey: YIVZYFDBEPMPNL-LBPRGKRZBB