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2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide structure
2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide structure

2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide

Iupac Name:6-chloro-N-(furan-2-ylmethyl)pyrimidin-4-amine
CAS No.: 99846-86-3
Molecular Weight:209.63232
Modify Date.: 2021-12-03 15:29
1. Names and Identifiers
1.1 Name
2-Pyridinecarboxylicacid, 3-[(1-oxopropyl)amino]-, 1-oxide
1.2 Synonyms

1-oxo-3-propanamido-1lambda~5~-pyridine-2-carboxylic acid 2-carboxy-3-(propanoylamino)pyridine 1-oxide 2-carboxy-3-propanamidopyridin-1-ium-1-olate 2-pyridinecarboxylic acid 3-[(1-oxopropyl)amino]-,1-oxide 2-pyridinecarboxylicacid,3-[ amino]-,1-oxide 2-Pyridinecarboxylicacid,3-[(1-oxopropyl)amino]-,1-oxide(9CI) CTK1D5218 DTXSID40666447 HE153123

1.3 CAS No.
99846-86-3
1.4 CID
305494
1.5 Molecular Formula
C6H5N3O5 (isomer)
1.6 Inchi
InChI=1S/C9H8ClN3O/c10-8-4-9(13-6-12-8)11-5-7-2-1-3-14-7/h1-4,6H,5H2,(H,11,12,13)
1.7 InChkey
STRGJGAQEVTISA-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=COC(=C1)CNC2=CC(=NC=N2)Cl
1.9 Isomers Smiles
C1=COC(=C1)CNC2=CC(=NC=N2)Cl
2. Properties
3.1 Melting point
128-132℃
3.1 Boiling point
143.5±0.0 °C at 760 mmHg (Predicted)
3. Computational chemical data
  • Molecular Weight: 209.63232g/mol
  • Molecular Formula: C6H5N3O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.1
  • Exact Mass: 209.0355896
  • Monoisotopic Mass: 209.0355896
  • Complexity: 181
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 51
  • Heavy Atom Count: 14
  • 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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N-(6-chloro-4-pyrimidinyl)-N-(2-furylmethyl)amine (IM OCS)
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2014/04/25
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  • Products:Hdroxylamine sulfate, thiourea, PAX , PBX, PTBBA,Mining chemicals, Amino,etc
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N-(6-chloro-4-pyrimidinyl)-N-(2-furylmethyl)amine (IM OCS)
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2010/12/18
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