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Home> Hot Product Listed A   > ASISCHEM C71541
174299-07-1 structure

ASISCHEM C71541

Iupac Name:6-oxo-2H-isoquinoline-1-carboxylic acid
CAS No.:174299-07-1
EINECS(EC#): 614-062-7
Molecular Weight:189.17
Molecular Formula:C7H9BRO3 (isomer)
Names and Identifiers
Synonyms

2-METHYL-4-OXO-1,4-DIHYDROQUINOLINE-6-CARBOXYLIC ACID OTAVA-BB 7020420390

Inchi
InChI=1S/C10H7NO3/c12-7-1-2-8-6(5-7)3-4-11-9(8)10(13)14/h1-5,11H,(H,13,14)
InChkey
QACUSHBQQZVLJT-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(NC=CC2=CC1=O)C(=O)O
Properties
Density
1.02
Boiling Point
277.2°C at 760 mmHg
Computational chemical data
  • Molecular Weight:189.17g/mol
  • Molecular Formula:C7H9BRO3
  • Compound Is Canonicalized:True
  • Exact Mass:189.043
  • Monoisotopic Mass:189.043
  • Complexity:438
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.4A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAADAzBgAQACALAAgCI AqTWSAAAAAAgAgAICICIAEgKBAAAASAAEAAAgAAYkYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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