Product Name

  • Name

    N-Boc-N-methoxy-3-aminopropionic acid

  • EINECS
  • CAS No. 172299-81-9
  • Article Data2
  • CAS DataBase
  • Density 1.161g/cm3
  • Solubility
  • Melting Point
  • Formula C9H17NO5
  • Boiling Point 327.789 °C at 760 mmHg
  • Molecular Weight 219.238
  • Flash Point 152.042 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 172299-81-9 (N-Boc-N-methoxy-3-aminopropionic acid)
  • Hazard Symbols
  • Synonyms N-Boc-N-methoxy-3-aminopropionic acid;3-(Tert-butoxycarbonyl(methoxy)amino)propanoic acid;b-Alanine,N-[(1,1-diMethylethoxy)carbonyl]-N-Methoxy-;N-[(1,1-Dimethylethoxy)carbonyl]-N-methoxy-beta-alanine
  • PSA 76.07000
  • LogP 1.25960

β-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-N-methoxy- Specification

The β-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-N-methoxy-, with CAS registry number 172299-81-9, has the systematic name of 3-[tert-butoxycarbonyl(methoxy)amino]propanoic acid. Besides this, it is also called N-Boc-N-methoxy-3-aminopropionic acid. And the chemical formula of this chemical is C9H17NO5.

Physical properties of β-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-N-methoxy-: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.006; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.752; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 76.07 Å2; (12)Index of Refraction: 1.468; (13)Molar Refractivity: 52.516 cm3; (14)Molar Volume: 188.868 cm3; (15)Polarizability: 20.819×10-24cm3; (16)Surface Tension: 40.751 dyne/cm; (17)Density: 1.161 g/cm3; (18)Flash Point: 152.042 °C; (19)Enthalpy of Vaporization: 62.673 kJ/mol; (20)Boiling Point: 327.789 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N(CCC(=O)O)OC
(2)InChI: InChI=1/C9H17NO5/c1-9(2,3)15-8(13)10(14-4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
(3)InChIKey: UIRKPSPBQPPPFX-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10(14-4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
(5)Std. InChIKey: UIRKPSPBQPPPFX-UHFFFAOYSA-N

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