CAS No.67654-58-4,Methyl (S)-3-acetamido-3-phenylpropanoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	67654-58-4
Name:	Methyl (S)-3-acetamido-3-phenylpropanoate
Article Data:	31

Formula:	C₁₂H₁₅NO₃
Molecular Weight:	221.256
Synonyms:	Benzenepropanoicacid, b-(acetylamino)-, methyl ester,(S)-;
Density:	1.115 g/cm³
Melting Point:	99-101 °C
Boiling Point:	406.066 °C at 760 mmHg
Flash Point:	199.382 °C
PSA:	52.32000
LogP:	1.94980

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Specification

The Methyl (S)-3-acetamido-3-phenylpropanoate, with the CAS registry number 67654-58-4, is also known as Benzenepropanoic acid, β-(acetylamino)-, methyl ester, (betaS)-. It belongs to the product category of API intermediates. This chemical's molecular formula is C₁₂H₁₅NO₃and molecular weight is 221.25. Its systematic name is called methyl (3S)-3-(acetylamino)-3-phenylpropanoate.

Physical properties about this chemical are: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 82; (8)ACD/KOC (pH 7.4): 82; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 59.736 cm³; (14)Molar Volume: 198.444 cm³; (15)Surface Tension: 40.118 dyne/cm; (16)Density: 1.115 g/cm³; (17)Flash Point: 199.382 °C; (18)Enthalpy of Vaporization: 65.775 kJ/mol; (19)Boiling Point: 406.066 °C at 760 mmHg; (20)Vapour Pressure: 0 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-/m0/s1
(3)InChIKey: KAZREVDICMUGDL-NSHDSACABH