Basic information
- CAS
439127-91-0- Standard SMILES
CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(Cl)cc3)C2C1- InChIKey
ABMKNPQFZJTTJU-UHFFFAOYSA-N- Molecular formula
- C21H20ClN5
- Average molar mass
- 377.9 g/mol
- Monoisotopic mass
- 377.1407234
Names & identifiers
- Preferred name
- 6-Amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
- IUPAC
- 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
- English name
- 6-amino-8-(4-chlorophenyl)-2-isopropyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
- Molecular formula
- C21H20ClN5
- Molecular weight
- 377.87
Names & synonyms
439127-91-06-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile6-amino-8-(4-chlorophenyl)-2-isopropyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrileOprea1_399486AKOS000668209AKOS021990700AG-205/09844026SR-01000434839SR-01000434839-16-amino-8-(4-chlorophenyl)-2-(propan-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile6-amino-8-(4-chlorophenyl)-2-isopropyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile5,7,7(1H)-Isoquinolinetricarbonitrile, 6-amino-8-(4-chlorophenyl)-2,3,8,8a-tetrahydro-2-(1-methylethyl)-
Database identifiers
- CAS
439127-91-0- PubChem CID
- 3156270
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 802
Physicochemical properties
- Boiling point
- 665.4 · 665.4±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 5.62 · 5.62±0.70(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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