6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol hydrobromide

• ChemBase ID: 103964
• Molecular Formular: C16H26BrNO2
• Molecular Mass: 344.28714
• Monoisotopic Mass: 343.11469108
• SMILES: Br.CCCN(CCC)C1CCc2cc(O)c(O)cc2C1
• Canonical SMILES: CCCN(C1CCc2c(C1)cc(c(c2)O)O)CCC.Br
• InChI: InChI=1S/C16H25NO2.BrH/c1-3-7-17(8-4-2)14-6-5-12-10-15(18)16(19)11-13(12)9-14;/h10-11,14,18-19H,3-9H2,1-2H3;1H
• InChIKey: GZOJEABHQFAWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol hydrobromide
• IUPAC Traditional name: 6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol hydrobromide
• Synonyms: Dipropyl-6,7-ADTN HBr; (±)-2-DIPROPYLAMINO-6,7-DIHYDROXY-1,2,3,4-TETRAHYDRONAPHTHALENE

Database IDs

• CAS Number: 62421-17-4
• PubChem SID: 162090894
• PubChem CID: 12381629

CALCULATED PROPERTIES

• Acid pKa: 10.895391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41178796
• LogD (pH = 7.4): 0.9543408
• Log P: 2.7286534
• Molar Refractivity: 79.4435 cm^3
• Polarizability: 30.59782 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02153718

Hydrobromide
Dopamine agonist.