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3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy- structure
3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy- structure

3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy-

Iupac Name:[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
CAS No.:64069-63-2
Molecular Weight:303.35294
1. Names and Identifiers
1.1 Name
3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy-
1.2 Synonyms

187231-22-7 7-Chloro-4-hydroxy-cinnoline-3-carboxylic acid 7-Chloro-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid ZINC39170227

1.3 CAS No.
64069-63-2
1.4 CID
673473
1.5 Molecular Formula
C15H20FN5O (isomer)
1.6 Inchi
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m0/s1
1.7 InChkey
STECJAGHUSJQJN-GAUPFVANSA-N
1.8 Canonical Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
1.9 Isomers Smiles
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4
2. Properties
3.1 Melting Point
59 deg C
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:303.35294g/mol
  • Molecular Formula:C15H20FN5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:303.14705815
  • Monoisotopic Mass:303.14705815
  • Complexity:418
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:62.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:5
  • 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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