(9R,10R)-10-amino-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one hydrochloride

• ChemBase ID: 166328
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1cc2c3c(c1)[C@H]([C@@H](CCn3c(=O)[nH]2)N)O.Cl
• Canonical SMILES: N[C@@H]1CCn2c3c([C@H]1O)cccc3[nH]c2=O.Cl
• InChI: InChI=1S/C11H13N3O2.ClH/c12-7-4-5-14-9-6(10(7)15)2-1-3-8(9)13-11(14)16;/h1-3,7,10,15H,4-5,12H2,(H,13,16);1H/t7-,10-;/m1./s1
• InChIKey: BUWHTDOMEWTYMU-YZUKSGEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,10R)-10-amino-9-hydroxy-1,3-diazatricyclo[6.4.1.0^4,^1^3]trideca-4,6,8(13)-trien-2-one hydrochloride
• IUPAC Traditional name: (9R,10R)-10-amino-9-hydroxy-1,3-diazatricyclo[6.4.1.0^4,^1^3]trideca-4,6,8(13)-trien-2-one hydrochloride
• Synonyms: trans-6-amino-4,5,6,7-tetrahydro-7-hydroxy-midazo[4,5,1-jk][1]benzazepin-2(1H)-one hydrochloride; Desisopropyl Zilpaterol Hydrochloride

Database IDs

• CAS Number: 92260-83-8
• PubChem SID: 162260461
• PubChem CID: 71315690

CALCULATED PROPERTIES

• Acid pKa: 12.801912
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0840788
• LogD (pH = 7.4): -1.4985056
• Log P: -0.3659559
• Molar Refractivity: 60.1132 cm^3
• Polarizability: 22.555122 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 250-258°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290220

Intermediate to make Zilpaterol.