6-Isoquinolinol, decahydro-2-methyl-, 3,4-dichlorobenzoate, (Z)-
Basic information
- CAS
57464-38-7- Standard SMILES
CN1CCC2C[C@@H](OC(=O)c3ccc(Cl)c(Cl)c3)CCC2C1- InChIKey
AJOVZKGFRZEWHS-UBHUBRDASA-N- Molecular formula
- C17H21Cl2NO2
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 341.0949343
Names & identifiers
- Preferred name
- 6-Isoquinolinol, decahydro-2-methyl-, 3,4-dichlorobenzoate, (Z)-
- IUPAC
- [(6S)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] 3,4-dichlorobenzoate
Names & synonyms
57464-38-76-ISOQUINOLINOL, DECAHYDRO-2-METHYL-, 3,4-DICHLOROBENZOATE, (Z)-RefChem:1074016cis-6-(3,4-Dichlorobenzoyloxy)-2-methyldecahydroisoquinolinecis-Decahydro-2-methyl-6-isoquinolinol 3,4-dichlorobenzoateDTXSID509729852-Methyldecahydroisoquinolin-6-yl 3,4-dichlorobenzoate(6S)-2-methyldecahydroisoquinolin-6-yl 3,4-dichlorobenzoate
Database identifiers
- CAS
57464-38-7- PubChem CID
- 42361
- DTXSID
DTXSID50972985
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 406
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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