(7S)-7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride

• ChemBase ID: 133008
• Molecular Formular: C16H25ClFNO
• Molecular Mass: 301.8272032
• Monoisotopic Mass: 301.16087033
• SMILES: CCCN(CCC)[C@H]1CCc2c(ccc(c2C1)O)F.Cl
• Canonical SMILES: CCCN([C@H]1CCc2c(C1)c(O)ccc2F)CCC.Cl
• InChI: InChI=1S/C16H24FNO.ClH/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17;/h7-8,12,19H,3-6,9-11H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: FKUVCCNCUAFKAH-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride
• IUPAC Traditional name: (7S)-7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride
• Synonyms: S(-)-5-Fluoro-8-hydroxy-2-dipropylamino-1,2,3,4-tetrahydronaphthalene hydrochloride; S(-)-5-Fluoro-8-hydroxy-DPAT hydrochloride; S(-)-UH-301 hydrochloride

Database IDs

• CAS Number: 127126-22-1
• MDL Number: MFCD00210226
• PubChem SID: 24278820; 162227285
• PubChem CID: 10236521

CALCULATED PROPERTIES

• Acid pKa: 9.230849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88483137
• LogD (pH = 7.4): 1.7850226
• Log P: 3.3838081
• Molar Refractivity: 77.679 cm^3
• Polarizability: 29.639385 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... HTR1A(3350)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - U108

Biochem/physiol Actions
Potent, selective 5-HT1A serotonin receptor antagonist; D2/D3 dopamine receptor agonist.
Caution
hygroscopic, photosensitive