6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol hydrobromide

• ChemBase ID: 132640
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: c1c2c(cc(c1O)O)CC(CC2)N.Br
• Canonical SMILES: NC1CCc2c(C1)cc(c(c2)O)O.Br
• InChI: InChI=1S/C10H13NO2.BrH/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8;/h4-5,8,12-13H,1-3,11H2;1H
• InChIKey: ZGHHIOBQEXZBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol hydrobromide
• IUPAC Traditional name: 6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol hydrobromide
• Synonyms: 6,7-ADTN hydrobromide; (±)-2-Amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene hydrobromide

Database IDs

• CAS Number: 13575-86-5
• MDL Number: MFCD00036982
• PubChem SID: 24277893; 162226917
• PubChem CID: 11957526

CALCULATED PROPERTIES

• Acid pKa: 10.228886
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6910726
• LogD (pH = 7.4): -1.0854207
• Log P: 0.60476804
• Molar Refractivity: 50.829 cm^3
• Polarizability: 19.543081 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: aqueous base: unstable; H2O: >10 mg/mL (Dissolve in oxygen-free water containing 0.1% sodium metabisulfite or other antioxidants.)
• Apperance: solid

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

DETAILS

Sigma Aldrich - D002

Biochem/physiol Actions
Dopamine receptor agonist.
Caution
Air- and light-sensitive