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146664-09-7

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Basic Information
CAS No.: 146664-09-7
Name: (R)-2-ACETYLAMINO-3-(4-CYANO-PHENYL)-PROPIONIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 146664-09-7 ((R)-2-ACETYLAMINO-3-(4-CYANO-PHENYL)-PROPIONIC ACID)
Formula: C12H12N2O3
Molecular Weight: 232.239
Synonyms: N-Acetyl-4-cyanophenylalanine;
Density: 1.276 g/cm3
Boiling Point: 535.138 °C at 760 mmHg
Flash Point: 277.441 °C
PSA: 90.19000
LogP: 1.08098
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Specification

The CAS registry number of D-Phenylalanine,N-acetyl-4-cyano- is 146664-09-7. This chemical is also named as (R)-2-Acetylamino-3-(4-cyano-phenyl)-propionic acid. In addition, its molecular formula is C12H12N2O3 and molecular weight is 232.24. Its systematic name is called N-acetyl-4-cyanophenylalanine.

Physical properties about D-Phenylalanine,N-acetyl-4-cyano- are: (1)ACD/LogP: -1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.572; (11)Molar Refractivity: 59.865 cm3; (12)Molar Volume: 182.042 cm3; (13)Surface Tension: 59.299 dyne/cm; (14)Density: 1.276 g/cm3; (15)Flash Point: 277.441 °C; (16)Enthalpy of Vaporization: 85.416 kJ/mol; (17)Boiling Point: 535.138 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C(NC(C)=O)Cc1ccc(cc1)C#N
(2)InChI: InChI=1/C12H12N2O3/c1-8(15)14-11(12(16)17)6-9-2-4-10(7-13)5-3-9/h2-5,11H,6H2,1H3,(H,14,15)(H,16,17)
(3)InChIKey: RHWBMXJTGJAWTL-UHFFFAOYAW