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544455-87-0

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Basic Information
CAS No.: 544455-87-0
Name: 3-AMINO-4-(NAPHTHALEN-2-YL)BUTANOIC ACID
Molecular Structure:
Molecular Structure of 544455-87-0 (3-AMINO-4-(NAPHTHALEN-2-YL)BUTANOIC ACID)
Formula: C14H15 N O2
Molecular Weight: 229.27
Synonyms: (RS)-3-Amino-4-(2-naphthyl)butanoicacid;(?à)-3-Amino-4-(2-naphthyl)butanoicacid;(?à)-3-Amino-4-(2-naphthyl)butyricacid;2-naphthalenebutanoic acid, beta-amino-;
Density: 1.219
Boiling Point: 430.042 °C at 760 mmHg
Flash Point: 213.882 °C
PSA: 63.32000
LogP: 2.88460
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Specification

The 3-Amino-4-(2-naphthyl)butyric acid with cas registry number of 544455-87-0, is also called (RS)-3-Amino-4-(2-naphthyl)butanoicacid; 2-naphthalenebutanoic acid, beta-amino-.

Physical properties of 3-Amino-4-(2-naphthyl)butyric acid: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.32 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 67.969 cm3; (15)Molar Volume: 188.06 cm3; (16)Polarizability: 26.945×10-24cm3; (17)Surface Tension: 56.452 dyne/cm; (18)Enthalpy of Vaporization: 72.253 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C .

You can still convert the following datas into molecular structure: (1)SMILES:OC(=O)CC(N)Cc1ccc2ccccc2c1; (2)InChI:InChI=1/C14H15NO2/c15-13(9-14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17); (3)InChIKey:WSVMIVFELRCSPA-UHFFFAOYAJ; (4)Std. InChI:InChI=1S/C14H15NO2/c15-13(9-14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17); (5)Std. InChIKey:WSVMIVFELRCSPA-UHFFFAOYSA-N.