1-(2-chlorophenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 157646
• Molecular Formular: C12H19Cl2NO
• Molecular Mass: 264.19136
• Monoisotopic Mass: 263.08436959
• SMILES: CC(C)(C)NCC(c1ccccc1Cl)O.Cl
• Canonical SMILES: OC(c1ccccc1Cl)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H
• InChIKey: RSLNRVYIRDVHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol hydrochloride
• Synonyms: 2-Chloro-α-[[(1,1-dimethylethyl-d9)amino]methyl]benzenemethanol Hydrochloride; (+/-)-Tulobuterol-d9 Hydrochloride; HN 078-d9 Hydrochloride; o-Chloro-α-[(tert-butylamino-d9)methyl]benzyl Alcohol Hydrochloride; Tulobuterol-d9 Hydrochloride; (RS)-2-tert-Butyl-d9-amino-1-(2-chlorophenyl)ethanol hydrochloride; Tulobuterol-(tert-butyl-d9) hydrochloride

Database IDs

• MDL Number: MFCD20036280
• PubChem SID: 162251783
• PubChem CID: 71312573

CALCULATED PROPERTIES

• Acid pKa: 13.904787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6196931
• LogD (pH = 7.4): 0.44198674
• Log P: 2.559264
• Molar Refractivity: 63.8789 cm^3
• Polarizability: 25.383095 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 156-158°C
• Mass Shift: M+9

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D9H9ClNO · HCl

DETAILS

Sigma Aldrich - 35345

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T897252

Labelled Tulobuterol (T897250). A sympathomimetic drug used as a transdermal patch, increases normal diaphragm muscle strength. A β-adrenergic receptor agonist, related structurally to Terbutaline (T109750).

REFERENCES

• Kubo, S., et al.: Arzneim.-Forsch., 25, 1028 (1975)
• Uematsu, T., et al.: Eur. J. Clin. Pharmacol., 44, 361 (1975)
• Qureshi, S., et al.: J. Exp. Med., 189, 615 (1975)