(9R,10R)-9-hydroxy-10-[(propan-2-yl)amino]-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one hydrochloride

• ChemBase ID: 73309
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: n12c3c([C@H]([C@@H](CC1)NC(C)C)O)cccc3[nH]c2=O.Cl
• Canonical SMILES: CC(N[C@@H]1CCn2c3c([C@H]1O)cccc3[nH]c2=O)C.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/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);1H/t11-,13-;/m1./s1
• InChIKey: GIEFXLLRTJNFGT-LOCPCMAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,10R)-9-hydroxy-10-[(propan-2-yl)amino]-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one hydrochloride
• IUPAC Traditional name: zilpaterol hydrochloride
• Synonyms: Zilmax; Zilpaterol HCl

Database IDs

• CAS Number: 119520-06-8
• PubChem SID: 162038229
• PubChem CID: 11507658

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

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: HCL

DETAILS

Selleck Chemicals - S1406

Research Area: Endocrinology
Biological Activity:
Zilpaterol is a beta-adrenergic agonist. [1]