Methyl N-acetyl-N-(4-aminophenyl)-β-alaninate supplier

Name
AC-P-AMINO-PHE-OME
EINECS
CAS No. 36097-42-4
Article Data4
CAS DataBase
Density 1.203 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆N₂O₃
Boiling Point 404.4 °C at 760 mmHg
Molecular Weight 236.271
Flash Point 198.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 81.42000
LogP 1.46110

Methyl N-acetyl-N-(4-aminophenyl)-β-alaninate 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

Product Name

AC-P-AMINO-PHE-OME

Methyl N-acetyl-N-(4-aminophenyl)-β-alaninate Specification

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