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16948-16-6

Basic Information
CAS No.: 16948-16-6
Name: BOC-N-Methyl-L-alanine
Article Data: 23
Molecular Structure:
Molecular Structure of 16948-16-6 (BOC-N-Methyl-L-alanine)
Formula: C9H17NO4
Molecular Weight: 203.238
Synonyms: Boc-MeAla-OH;Boc-N-Me-Ala-OH;Boc-N-α-Methyl-L-alanine;
EINECS: 1533716-785-6
Density: 1.111 g/cm3
Melting Point: 88-92 °C
Boiling Point: 296.3 °C at 760 mmHg
Flash Point: 133 °C
Appearance: Almost White powder
Safety: 24/25
PSA: 66.84000
LogP: 1.32640
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Specification

The Boc-Me-Ala-OH, with its CAS registry number 16948-16-6, has the systematic name of N-(tert-butoxycarbonyl)-N-methyl-L-alanine. As to its usage, it is widely used in medicine, food and cosmetics industries used, and also used as a nutritional supplement and bio-growth-promoting agent. Besides, its product categories are including Alanine [Ala, A]; N-Methyl Amino Acids; Boc-Amino acid series. 

The physical properties of this chemical are as below: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -1.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 ; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 50.72 cm3; (15)Molar Volume: 182.8 cm3; (16)Polarizability: 20.11×10-24 cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 1.111 g/cm3; (19)Flash Point: 133 °C; (20)Enthalpy of Vaporization: 58.97 kJ/mol; (21)Boiling Point: 296.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00035 mmHg at 25°C.

In addition, you could convert the following datas into the molecular structure:
(1)SMILES:O=C(OC(C)(C)C)N(C)[C@H](C(=O)O)C
(2)InChI:InChI=1/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1
(3)InChIKey:VLHQXRIIQSTJCQ-LURJTMIEBV