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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

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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: C_₁₀H_₁₀FN_₃
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

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Refractive index

3.1 Vapour pressure

3.Computational chemical data

4.Recommended Suppliers