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1,3-dipyridin-4-ylurea structure
1,3-dipyridin-4-ylurea structure

1,3-dipyridin-4-ylurea

Iupac Name:3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride
CAS No.: 73220-03-8
Molecular Weight:371.26942
Modify Date.: 2022-02-11 12:35
1. Names and Identifiers
1.1 Name
1,3-dipyridin-4-ylurea
1.2 Synonyms

1,3-di(pyridin-4-yl)urea 1,3-Di-4-pyridinylurea 1,3-Di-pyridin-4-yl-urea 1,3-dipyridin-4-ylurea Fampridine Impurity 3(1,3-Di(pyridin-4-yl)-Urea) N,N'-bis(4-pyridyl)urea N,N'-di(4-pyridyl)urea N,N'-di(pyrid-4-yl)urea N,N'-di-[4]pyridyl-urea N,N'-di-4-pyridinylUrea N,N'-di-4-pyridylurea Urea, N,N'-di-4-pyridinyl-

1.3 CAS No.
73220-03-8
1.4 CID
15565709
1.5 Molecular Formula
C12H12F2O3 (isomer)
1.6 Inchi
InChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H/t11-;/m0./s1
1.7 InChkey
WCPXLMIPGMFZMY-MERQFXBCSA-N
1.8 Canonical Smiles
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC.Cl
1.9 Isomers Smiles
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC.Cl
2. Properties
3.1 Melting point
168-169 °C
3.1 Precise Quality
406.06600
3.1 PSA
50.80000
3.1 logP
3.81120
3.1 pKa
12.43±0.70(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 371.26942g/mol
  • Molecular Formula: C12H12F2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 406.06588
  • Monoisotopic Mass: 406.06588
  • Complexity: 369
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 50.8
  • Heavy Atom Count: 23
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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