Basic information
- CAS
459155-69-2- Standard SMILES
CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3F)[C@H]2C1- InChIKey
MEGWETPXOPIUCM-PKOBYXMFSA-N- Molecular formula
- C22H20FN5O3
- Average molar mass
- 421.4 g/mol
- Monoisotopic mass
- 421.15501768
Names & identifiers
- Preferred name
- ethyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
- IUPAC
- ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
- English name
- ethyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
- Molecular formula
- C22H20FN5O3
- Molecular weight
- 421.43
Names & synonyms
459155-69-2ethyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylateethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylateSTK540487AKOS003682960AM-807/13104327(8R,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylateethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate2(1H)-Isoquinolinecarboxylic acid, 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-, ethyl ester, (8R,8aR)-
Database identifiers
- CAS
459155-69-2- PubChem CID
- 1086099
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 945
Physicochemical properties
- Boiling point
- 705.3 · 705.3±60.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 3.21 · 3.21±0.60(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…