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3-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid

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Name

3-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid

EINECS
CAS No. 124072-61-3 Density 1.113 g/cm3
Solubility Melting Point 59-62 °C
Formula C9H17NO4 Boiling Point 307.4 °C at 760 mmHg
Molecular Weight 203.24 Flash Point 139.7 °C
Transport Information Appearance
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 124072-61-3 (b-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-) Hazard Symbols IrritantXi
Synonyms

3-(N-((tert-Butoxy)carbonyl)-N-methylamino)propanoicacid;Boc-MebAla-OH;N-(tert-Butoxycarbonyl)-N-methyl-b-alanine;N-Methyl-N-tert-butoxycarbonyl-b-alanine;

 

3-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid Specification

The 3-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid with its cas register number is 124072-61-3. It also can be called as b-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-N-methyl- and the Systematic name about this chemical is N-(tert-butoxycarbonyl)-N-methyl-beta-alanine.

Physical properties about 3-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid are: (1)ACD/LogP: 1.41; (2)ACD/LogD (pH 5.5): 0.14; (3)ACD/LogD (pH 7.4): -1.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.44; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 55.84Å2; (12)Index of Refraction: 1.468; (13)Molar Refractivity: 50.77 cm3; (14)Molar Volume: 182.5 cm3; (15)Polarizability: 20.12x10-24cm3; (16)Surface Tension: 39.4 dyne/cm; (17)Enthalpy of Vaporization: 60.27 kJ/mol; (18)Vapour Pressure: 0.000164 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N(C)CCC(=O)O
(2)InChI: InChI=1/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
(3)InChIKey: BBIFRGBXCKOUBW-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
(5)Std. InChIKey: BBIFRGBXCKOUBW-UHFFFAOYSA-N

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