(9R,10R)-9-hydroxy-10-{[(2H7)propan-2-yl]amino}-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

• ChemBase ID: 179581
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1cc2c3c(c1)[C@H]([C@@H](CCn3c(=O)[nH]2)NC(C)C)O
• Canonical SMILES: CC(N[C@@H]1CCn2c3c([C@H]1O)cccc3[nH]c2=O)C
• InChI: InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1
• InChIKey: ZSTCZWJCLIRCOJ-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,10R)-9-hydroxy-10-{[(^2H₇)propan-2-yl]amino}-1,3-diazatricyclo[6.4.1.0^4,^1^3]trideca-4,6,8(13)-trien-2-one
• IUPAC Traditional name: (9R,10R)-9-hydroxy-10-[(^2H₇)propan-2-ylamino]-1,3-diazatricyclo[6.4.1.0^4,^1^3]trideca-4,6,8(13)-trien-2-one
• Synonyms: (+/-)-trans-4,5,6,7-Tetrahydro-7-hydroxy-6-(isopropylamino-d7)imidazo[4,5,1-jk][1]benzazepin-2(1H)-one; RU-42173-d7; Zilpaterol-d7

Database IDs

• PubChem SID: 164235491
• PubChem CID: 46783271

CALCULATED PROPERTIES

• Acid pKa: 12.800967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2551355
• LogD (pH = 7.4): -0.8915082
• Log P: 0.8400075
• Molar Refractivity: 74.0552 cm^3
• Polarizability: 28.06515 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: CHCl3; DMF; DMSO; MeOH
• Apperance: Yellow Solid
• Melting Point: 165-170°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - Z430002

β-Adrenergic agonist. Growth promotant.

REFERENCES

• Shelver, W.L., et al.: J. Agric. Food Chem., 52, 2159 (2004)