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709665-73-6

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Basic Information
CAS No.: 709665-73-6
Name: (4-Bromophenyl)-tert-butoxycarbonylaminoacetic acid methyl ester
Article Data: 6
Molecular Structure:
Molecular Structure of 709665-73-6 ((4-Bromophenyl)-tert-butoxycarbonylaminoacetic acid methyl ester)
Formula: C14H18BrNO4
Molecular Weight: 344.205
Synonyms: 2-(4-Bromophenyl)-2-(((tert-butoxy)carbonyl)amino)aceticacid methyl ester;[(tert-Butoxycarbonyl)amino](4-bromophenyl)acetic acidmethyl ester;
Density: 1.382 g/cm3
Boiling Point: 385.4 °C at 760 mmHg
Flash Point: 186.9 °C
PSA: 64.63000
LogP: 3.57880
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Specification

The systematic name of (4-Bromophenyl)-tert-butoxycarbonylaminoacetic acid methyl ester is Propanedioic acid, 2-amino-2-(4-bromophenyl)-, 1,1-dimethylethyl methyl ester. With the CAS registry number 709665-73-6, it is also named as tert-Butyl methyl amino(4-bromophenyl)malonate. In addition, its molecular formula is C14H18BrNO4 and its molecular weight is 344.20. 

The other characteristics of (4-Bromophenyl)-tert-butoxycarbonylaminoacetic acid methyl ester can be summarized as: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 415.99; (6)ACD/BCF (pH 7.4): 420.47; (7)ACD/KOC (pH 5.5): 2600.18; (8)ACD/KOC (pH 7.4): 2628.19; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 78.62 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 77.91 cm3; (15)Molar Volume: 249 cm3; (16)Polarizability: 30.88×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.382 g/cm3; (19)Flash Point: 186.9 °C; (20)Enthalpy of Vaporization: 63.42 kJ/mol; (21)Boiling Point: 385.4 °C at 760 mmHg; (22)Vapour Pressure: 3.81E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)(C)OC(=O)C(c1ccc(cc1)Br)(C(=O)OC)N
(2)InChI:InChI=1/C14H18BrNO4/c1-13(2,3)20-12(18)14(16,11(17)19-4)9-5-7-10(15)8-6-9/h5-8H,16H2,1-4H3
(3)InChIKey:BYHBEMRPJZYMKW-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C14H18BrNO4/c1-13(2,3)20-12(18)14(16,11(17)19-4)9-5-7-10(15)8-6-9/h5-8H,16H2,1-4H3
(5)Std. InChIKey:BYHBEMRPJZYMKW-UHFFFAOYSA-N