| Identification | |
| Name: | Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-,(bS)- |
| CAS: | 270062-96-9 |
| Molecular Formula: | C16H23NO4 |
| Molecular Weight: | 293.36 |
| InChI: | InChI=1/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.122 g/cm3 |
| Refractive index: | 1.523 |
| Specification: |
The Boc-(S)-3-Amino-4-(4-methylphenyl)butyric acid, with the cas registry number 270062-96-9, has the systematic name of (3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-methylphenyl)butanoic acid. It belongs to the following product categories: 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C16H23NO4. While dealing with this chemical, you should be cautious not to breathe dust and avoid to contact with skin and eyes. The characteristics of this chemical are as followings: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 20.25; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 133.98; (8)ACD/KOC (pH 7.4): 2.19; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 79.91 cm3; (15)Molar Volume: 261.4 cm3; (16)Polarizability: 31.68×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.122 g/cm3; (19)Flash Point: 231 °C; (20)Enthalpy of Vaporization: 75.73 kJ/mol; (21)Boiling Point: 458.4 °C at 760 mmHg; (22)Vapour Pressure: 3.39E-09 mmHg at 25°C. Addtionally, the following datas could be converted into the molecular structure: |
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