Basic information
- CAS
104422-04-0- Standard SMILES
C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1- InChIKey
QBUVZVXIRYFENV-UHFFFAOYSA-N- Molecular formula
- C19H21NO2
- Average molar mass
- 295.4 g/mol
- Monoisotopic mass
- 295.15722891
Overview
N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a member of catechols, a benzazepine and a tertiary amino compound. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
Names & identifiers
- Preferred name
- Skf 77434
- IUPAC
- 5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
- English name
- (+/-)-7,8-Dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide
- Molecular formula
- C19H21NO2
- Molecular weight
- 295.38
Names & synonyms
104422-04-0Skf-77434SKF 77434SK&F 77434XA99M7XZR5J247.964HDTXSID30438171H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro-1-phenyl-3-(2-propenyl)-1H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-SKF-77,434RefChem:183297DTXCID1023817
Show more names
sk&f77434SKF 77434 HYDROBROMIDE(+/-)-SKF-77434 HYDROBROMIDE(+/-)-N-ALLYL-SKF-38393 HYDROBROMIDE(+/-)-SKF-38393, N-ALLYL-, HYDROBROMIDE(+)-SKF-38393, N-ALLYL-, HYDROBROMIDE D1 DOPAMINE AGONIST2,3,4,5-Tetrahydro-1-phenyl-3-(2-propenyl)-1H-3-benzazepine-7,8-diol2,3,4,5-TETRAHYDRO-1-PHENYL-3-(2-PROPENYL)-1H-3-BENZAZEPINE-7,8-DIOL HYDROBROMIDE
(A+-)-SKF-774343-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol1H-3-Benzazepine-7,8-diol,2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-CHEMBL2880903-allyl-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol(+/-)-7,8-Dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromideN-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Boiling point
- 470.406 · 470.406±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.157 · 1.157±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 3.2 mg/mL · ethanol: 3.2 mg/mL
- form
- solid
- pka
- 10.186 · 10.186±0.40(predicted)
- color
- white or off-white
- FDA UNII
- 99 M7XZR5 · XA99M7XZR5
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs that bind to and activate dopamine receptors.
Applications
UsesN-Allyl-(+/-)-SKF-38393 hydrobromide is a selective dopamine D1-like receptor partial agonist.
Suppliers2 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
Additional notes
DefinitionChEBI: A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19 7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo.
Related reactions
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Compound notes
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