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36097-42-4

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Basic Information
CAS No.: 36097-42-4
Name: AC-P-AMINO-PHE-OME
Article Data: 4
Molecular Structure:
Molecular Structure of 36097-42-4 (AC-P-AMINO-PHE-OME)
Formula: C12H16N2O3
Molecular Weight: 236.271
Synonyms: Alanine,N-acetyl-3-(p-aminophenyl)-, methyl ester (6CI);p-Amino-N-acetyl-L-phenylalanine methyl ester;Methyl N-acetyl-N-(4-aminophenyl)-β-alaninate;
Density: 1.203 g/cm3
Boiling Point: 404.4 °C at 760 mmHg
Flash Point: 198.4 °C
PSA: 81.42000
LogP: 1.46110
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Specification

The systematic name of Methyl N-acetyl-N-(4-aminophenyl)-β-alaninate is methyl N-acetyl-N-(4-aminophenyl)-beta-alaninate. With the CAS registry number 36097-42-4, it is also named as Alanine,N-acetyl-3-(p-aminophenyl)-, methyl ester (6CI). The product should be stored at -15 °C. In addition, its molecular formula is C12H16N2O3 and molecular weight is 236.27.

The other characteristics of Methyl N-acetyl-N-(4-aminophenyl)-β-alaninate can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 9.7; (5)ACD/KOC (pH 7.4): 11.9; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 49.85 Å2; (10)Index of Refraction: 1.577; (11)Molar Refractivity: 65.13 cm3; (12)Molar Volume: 196.3 cm3; (13)Polarizability: 25.82×10-24cm3; (14)Surface Tension: 50.7 dyne/cm; (15)Density: 1.203 g/cm3; (16)Flash Point: 198.4 °C; (17)Enthalpy of Vaporization: 65.58 kJ/mol; (18)Boiling Point: 404.4 °C at 760 mmHg; (19)Vapour Pressure: 9.49E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N(c1ccc(cc1)N)CCC(=O)OC)C
(2)InChI: InChI=1/C12H16N2O3/c1-9(15)14(8-7-12(16)17-2)11-5-3-10(13)4-6-11/h3-6H,7-8,13H2,1-2H3
(3)InChIKey: GYUHFLKVQOIMBV-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C12H16N2O3/c1-9(15)14(8-7-12(16)17-2)11-5-3-10(13)4-6-11/h3-6H,7-8,13H2,1-2H3
(5)Std. InChIKey: GYUHFLKVQOIMBV-UHFFFAOYSA-N