(7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrobromide

• ChemBase ID: 155362
• Molecular Formular: C16H26BrNO
• Molecular Mass: 328.28774
• Monoisotopic Mass: 327.11977646
• SMILES: CCCN(CCC)[C@@H]1CCc2cccc(c2C1)O.Br
• Canonical SMILES: CCCN([C@@H]1CCc2c(C1)c(O)ccc2)CCC.Br
• InChI: InChI=1S/C16H25NO.BrH/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14;/h5-7,14,18H,3-4,8-12H2,1-2H3;1H/t14-;/m1./s1
• InChIKey: BATPBOZTBNNDLN-PFEQFJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrobromide
• IUPAC Traditional name: (7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrobromide
• Synonyms: (R)-(+)-2-Dipropylamino-8-hydroxy-1,2,3,4-tetrahydronaphthalene hydrobromide; (R)-(+)-8-Hydroxy-2-(dipropylamino)tetralin hydrobromide; (R)-(+)-8-Hydroxy-DPAT hydrobromide

Database IDs

• CAS Number: 78095-19-9
• MDL Number: MFCD00153810
• PubChem SID: 162249500; 24278480
• PubChem CID: 11957570

CALCULATED PROPERTIES

• Acid pKa: 9.8180685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.726973
• LogD (pH = 7.4): 1.4670886
• Log P: 3.539658
• Molar Refractivity: 77.4626 cm^3
• Polarizability: 30.019728 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL at ±60 °C (with sonication)
• Apperance: white to off-white solid
• Optical Rotation: [α]25/D +68.2°, c = 1 in methanol(lit.)

Safety Information

• Storage Condition: protect from light
• 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)
• Empirical Formula (Hill Notation): C16H25NO · HBr

DETAILS

Sigma Aldrich - H140

Biochem/physiol Actions
(R)-(+)-8-Hydroxy-DPAT is a full 5-HT1A serotonin receptor agonist; active enantiomer of (±)-8-hydroxy-DPAT.