Basic information
- CAS
63937-47-3- Standard SMILES
CCCCCCCC(=O)N1CCc2ccccc2C1- InChIKey
UGWLNAQBMGWTIZ-UHFFFAOYSA-N- Molecular formula
- C17H25NO
- Average molar mass
- 259.4 g/mol
- Monoisotopic mass
- 259.19361442
Names & identifiers
- Preferred name
- Isoquinoline, 1,2,3,4-tetrahydro-2-octanoyl-
- IUPAC
- 1-(3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
- English name
- 1,2,3,4-Tetrahydro-2-octanoylisoquinoline
- Molecular formula
- C18H21N
- Molecular weight
- 251.37
Names & synonyms
63937-47-3ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-2-OCTANOYL-65222-43-71-(3,4-Dihydroisoquinolin-2(1H)-yl)octan-1-oneAI3-364201,2,3,4-Tetrahydro-2-octanoylisoquinoline2-Octanoyl-1,2,3,4-tetrahydroisoquinoline1,2,3,4-Tetrahydro-2-(1-oxooctyl)isoquinolineDTXSID90213763AKOS003873046DB-311348Al-36420
Show more names
Isoquinoline, 5-(2,6-dimethylphenyl)-1,2,3,4-tetrahydro-2-methyl-
Database identifiers
- CAS
63937-47-3- PubChem CID
- 45481
- DTXSID
DTXSID90213763- Nikkaji
- J68.854A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Boiling point
- 402.64 °C · 402.64°C (rough estimate)
- Density
- 0.9541 · 0.9541 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- Toxicity
- 500 mg · skn-rbt 500 mg MOD NTIS** AD-A042-527
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- skn-rbt 500 mg MOD NTIS** AD-A042-527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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