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1-Butanone, 2-amino-3-methyl-1-naphth[1,2-d]oxazol-2-yl-,monohydrochloride structure
1-Butanone, 2-amino-3-methyl-1-naphth[1,2-d]oxazol-2-yl-,monohydrochloride structure

1-Butanone, 2-amino-3-methyl-1-naphth[1,2-d]oxazol-2-yl-,monohydrochloride

Iupac Name:1-pyridin-3-ylpiperazine
CAS No.:67980-77-2
Molecular Weight:163.22
1. Names and Identifiers
1.1 Name
1-Butanone, 2-amino-3-methyl-1-naphth[1,2-d]oxazol-2-yl-,monohydrochloride
1.2 CAS No.
67980-77-2
1.3 CID
437234
1.4 Molecular Formula
C18H14N4S (isomer)
1.5 Inchi
InChI=1S/C9H13N3/c1-2-9(8-11-3-1)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2
1.6 InChkey
DNDJHEWLYGJJCY-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CN(CCN1)C2=CN=CC=C2
1.8 Isomers Smiles
C1CN(CCN1)C2=CN=CC=C2
2. Properties
3.1 Melting Point
48-52°C
3.2 Refractive Index
1.547
3. Computational chemical data
  • Molecular Weight:163.22g/mol
  • Molecular Formula:C18H14N4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.3
  • Exact Mass:163.110947427
  • Monoisotopic Mass:163.110947427
  • Complexity:132
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:28.2
  • Heavy Atom Count:12
  • 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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