(2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-13-ol hydrochloride

• ChemBase ID: 133297
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: CCCN1CCO[C@H]2[C@H]1COc1c2cc(cc1)O.Cl
• Canonical SMILES: CCCN1CCO[C@H]2[C@H]1COc1c2cc(cc1)O.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15;/h3-4,8,12,14,16H,2,5-7,9H2,1H3;1H/t12-,14-;/m1./s1
• InChIKey: DCFXOTRONMKUJB-QMDUSEKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-13-ol hydrochloride
• IUPAC Traditional name: (2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-13-ol hydrochloride
• Synonyms: R(–)-(4aS,10bS)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano-[4,3-b]-1,4-oxazin-9-ol; R(-)-PD 128,908 hydrochloride; (+)-PD 128,907 hydrochloride; (+)-(4aR,10bR)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol hydrochloride; trans-(±)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol hydrochloride; PD 125,530; (±)-PD 128,907 hydrochloride

Database IDs

• CAS Number: 112960-16-4; 300576-59-4
• MDL Number: MFCD00210210
• PubChem SID: 24278667; 24898264; 162227574; 24277928
• PubChem CID: 11957668

CALCULATED PROPERTIES

• Acid pKa: 9.764227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0944237
• LogD (pH = 7.4): 2.0171788
• Log P: 2.0622451
• Molar Refractivity: 68.7633 cm^3
• Polarizability: 27.096233 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble18 mg/mL; ethanol: >10 mg/mL; H2O: >5 mg/mL; H2O: soluble9 mg/mL
• Apperance: off-white solid; white solid
• Optical Rotation: [α]21/D -67.2°, c = 0.1 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 ... DRD3(1814)

Product Information

• Purity: >97%; ≥98% (HPLC)

DETAILS

Sigma Aldrich - P183

Biochem/physiol Actions
Selective D3 dopamine receptor agonist.
Caution
Light sensitive
Legal Information
Manufactured and sold with the permission of Warner-Lambert Company.

Sigma Aldrich - P201

Biochem/physiol Actions
Selective D3 dopamine receptor agonist; less active enantiomer of S(+)-PD 128,907 hydrochloride.
Caution
Light sensitive.
Legal Information
Manufactured and sold with the permission of Warner-Lambert Company.

Sigma Aldrich - P216

Biochem/physiol Actions
Selective D3 dopamine receptor agonist.
Caution
Light sensitive.
Legal Information
Manufactured and sold with the permission of Warner-Lambert Company.