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Glycine, N-(3-bromo-2-pyridinyl)-, ethyl ester structure
Glycine, N-(3-bromo-2-pyridinyl)-, ethyl ester structure

Glycine, N-(3-bromo-2-pyridinyl)-, ethyl ester

Iupac Name:undecanoyl undecanoate
CAS No.: 2082-77-1
Molecular Weight:354.575
Modify Date.: 2022-02-11 21:44
1. Names and Identifiers
1.1 Name
Glycine, N-(3-bromo-2-pyridinyl)-, ethyl ester
1.2 Synonyms

Ethyl 2-[(3-bromopyridin-2-yl)amino]acetate

1.3 CAS No.
2082-77-1
1.4 CID
74961
1.5 Molecular Formula
C10H10FN3 (isomer)
1.6 Inchi
InChI=1S/C22H42O3/c1-3-5-7-9-11-13-15-17-19-21(23)25-22(24)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
1.7 InChkey
DGJTZXXNXZVULP-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCC(=O)OC(=O)CCCCCCCCCC
1.9 Isomers Smiles
CCCCCCCCCCC(=O)OC(=O)CCCCCCCCCC
2. Properties
3.1 Melting point
35 °C(Solv: acetone (67-64-1))
3.1 Refractive index
1.451
3.1 Vapour pressure
4.59E-06mmHg at 25°C
3.1 PSA
43.37
3. Computational chemical data
  • Molecular Weight: 354.575g/mol
  • Molecular Formula: C10H10FN3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 9.1
  • Exact Mass: 354.31339520
  • Monoisotopic Mass: 354.31339520
  • Complexity: 282
  • Rotatable Bond Count: 20
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 43.4
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
4. Recommended Suppliers
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undecanoyl undecanoate
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undecanoic anhydride
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