1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride

• ChemBase ID: 106056
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: Cl.Oc1c(O)cc2C(CNCCc2c1)c1ccccc1
• Canonical SMILES: Oc1cc2CCNCC(c2cc1O)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H
• InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride
• IUPAC Traditional name: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride
• Synonyms: (±)-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8-diol hydrochloride; (±)-SKF-38393 hydrochloride; (±)-SKF-38393 HYDROCHLORIDE

Database IDs

• CAS Number: 62717-42-4; 81702-43-4
• MDL Number: MFCD00069248
• PubChem SID: 24277907; 162087679
• PubChem CID: 147514

CALCULATED PROPERTIES

• Molar Refractivity: 75.899 cm^3
• Polarizability: 29.1427 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.280201
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4610166
• LogD (pH = 7.4): 0.31943345
• Log P: 1.880455

PROPERTIES

Physical Property

• Solubility: aqueous base: soluble (unstable); H2O: >5 mg/mL
• Apperance: white crystalline

Safety Information

• Storage Condition: desiccated; protect from light; Room Temperature (15-30°C), Protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... DRD1(1812)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

MP Biomedicals - 02198744

Hydrochloride
D₁ Dopamine receptor agonist.

Sigma Aldrich - D047

Biochem/physiol Actions
D1 Dopamine receptor agonist.
Caution
This material is hygroscopic. Air-sensitive. Light-sensitive.