Basic information
- CAS
137977-97-0- Standard SMILES
Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21- InChIKey
FLJCJPKXJWRZJB-UHFFFAOYSA-N- Molecular formula
- C18H17ClN2O2
- Average molar mass
- 328.8 g/mol
- Monoisotopic mass
- 328.0978555
Names & identifiers
- Preferred name
- 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one
- IUPAC
- 1-(4-amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-2H-1-benzazepin-5-one
- English name
- 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one
- Molecular formula
- C18H17ClN2O2
- Molecular weight
- 328.79
Names & synonyms
137977-97-01-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-oneZQM32LG67UDTXSID70599037RefChem:1054267DTXCID905497961-(4-Amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one1-(4-AMINO-2-METHYLBENZOYL)-7-CHLORO-3,4-DIHYDRO-2H-1-BENZAZEPIN-5-ONEMFCD194407991,2,3,4-Tetrahydro-1-(4-amino-2-methylbenzoyl)-7-chloro-5H-1-benzazepin-5-one5H-1-Benzazepin-5-one, 1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine
Show more names
Tovaptan impurity 39Tolvaptan Impurity 10Histaprodifen Impurity 1Tolvaptan Intermediate 31-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1...1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one7-Chloro-5-oxo-1-(2-methyl-4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-benzazepine
1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-oneFLJCJPKXJWRZJB-UHFFFAOYSA-Norb3143752SCHEMBL1291366WLZ3808CS-B1535TYD-03090AKOS016005024
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 63.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 470
Physicochemical properties
- Melting point
- 186 · 186-189°C
- Boiling point
- 565.4 · 565.4±50.0 °C(Predicted)
- Density
- 1.32 · 1.320
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 2.28 · 2.28±0.10(Predicted)
- form
- Solid
- color
- Off-White to Pale Yellow
- InChI
- InChI=1S/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3
- InChIKey
- FLJCJPKXJWRZJB-UHFFFAOYSA-N
- SMILES
- N1(C(=O)C2=CC=C(N)C=C2C)C2=CC=C(Cl)C=C2C(=O)CCC1
- FDA UNII
- 32 LG67U · ZQM32LG67U
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses1,2,3,4-Tetrahydro-1-(4-amino-2-methylbenzoyl)-7-chloro-5H-1-benzazepin-5-one is an intermediate used in the synthetic preparation of Tolvaptan (T536650), a selective nonpeptide arginine vasopressin V2 receptor antagonist.
Uses1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one is an intermediate used in the synthetic preparation of Tolvaptan (T536650), a selective nonpeptide arginine vasopressin V 2 receptor antagonist.
Suppliers100 total
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Related reactions
1 records
Compound notes
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