Basic information
- CAS
1260638-02-5- Standard SMILES
CCOC(=O)C1c2ccc(Br)cc2CCN1c1ccc(Cl)cc1- InChIKey
WPSGABOJUCWNPH-UHFFFAOYSA-N- Molecular formula
- C18H17BrClNO2
- Average molar mass
- 394.7 g/mol
- Monoisotopic mass
- 393.01312
Names & identifiers
- Preferred name
- ethyl 6-bromo-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
- IUPAC
- ethyl 6-bromo-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
- English name
- Ethyl 2-(4-chloro-phenyl)-6-bromo-1,2,3,4-tetrahydro-isoquinoline-1-carboxylate
- Molecular formula
- C18H17BrClNO2
- Molecular weight
- 394.69
Names & synonyms
1260638-02-5DTXSID8011217741-Isoquinolinecarboxylic acid, 6-bromo-2-(4-chlorophenyl)-1,2,3,4-tetrahydro-, ethyl esterEthyl 6-bromo-2-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylateEthyl 2-(4-chloro-phenyl)-6-bromo-1,2,3,4-tetrahydro-isoquinoline-1-carboxylate
Database identifiers
- CAS
1260638-02-5- PubChem CID
- 53408564
- DTXSID
DTXSID801121774
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 414
Physicochemical properties
- Boiling point
- 493.6 · 493.6±45.0 °C(Predicted)
- Density
- 1.441 · 1.441±0.06 g/cm3(Predicted)
- pka
- 2.06 · 2.06±0.60(Predicted)
Chemistry & industry
Suppliers1 total
上海智乾生物科技有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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