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Basic Information
CAS No.: 67654-57-3
Name: Methyl (R)-3-acetamido-3-phenylpropanoate
Molecular Structure:
Molecular Structure of 67654-57-3 (Methyl (R)-3-acetamido-3-phenylpropanoate)
Formula: C12H15NO3
Molecular Weight: 221.256
Synonyms: (R)-methyl-3-acetamido-3-phenylpropanoate; methyl (S)-3-acetylamino-3-phenylpropionate; (-)-S-methyl 3-amino-3-phenylpropanoate acetamide; 3-acetylamino-(R)-3-phenylpropionic acid methyl ester; methyl (S)-3-acetamido-3-phenylpropanoate; (S)-methyl 3-acetamido-3-phenyl-propanoate; methyl 3-acetylamino-3-phenylpropanoate; 查看更多英文别名 收起
Density: 1.114 g/cm3
Melting Point: 94-95 °C
Boiling Point: 406.1 °C at 760 mmHg
Flash Point: 199.4 °C
PSA: 55.40000
LogP: 1.81780
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Specification

The Methyl (R)-3-acetamido-3-phenylpropanoate, with CAS registry number 67654-57-3, belongs to the following product categorie: API intermediates. It has the systematic name of methyl (3R)-3-(acetylamino)-3-phenylpropanoate. Besides this, it is also called benzenepropanoic acid, β-(acetylamino)-, methyl ester, (betaR)-.

Physical properties about this chemical are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 3.3; (6)ACD/BCF (pH 7.4): 3.3; (7)ACD/KOC (pH 5.5): 81.77; (8)ACD/KOC (pH 7.4): 81.77; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 59.73 cm3; (15)Molar Volume: 198.4 cm3; (16)Polarizability: 23.68×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Enthalpy of Vaporization: 65.77 kJ/mol; (19)Vapour Pressure: 8.36E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C[C@@H](NC(=O)C)c1ccccc1
(2)InChI: InChI=1/C12H15NO3/c1-9(14)13-11(8-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m1/s1
(3)InChIKey: KAZREVDICMUGDL-LLVKDONJBQ
(4)Std. InChI: InChI=1S/C12H15NO3/c1-9(14)13-11(8-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m1/s1
(5)Std. InChIKey: KAZREVDICMUGDL-LLVKDONJSA-N