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

• ChemBase ID: 132457
• 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-;/m1./s1
• InChIKey: FKUVCCNCUAFKAH-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127126-18-5
• MDL Number: MFCD00210227
• PubChem SID: 24278137; 162226734
• PubChem CID: 11957726

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: slightly soluble
• Apperance: white solid
• Optical Rotation: [α]25/D +81.4°, c = 0.30 in methanol(lit.)

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)

DETAILS

Sigma Aldrich - U109

Biochem/physiol Actions
Potent and selective 5-HT1A serotonin receptor agonist.
Caution
Hygroscopic, photosensitive