1-(4-amino-3,5-dichlorophenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-ol

• ChemBase ID: 136320
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C
• InChI: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
• InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol
• Synonyms: Clenbuterol-(t-butyl-d9); 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butyl-d9-amino)ethanol; 4-Amino-α-(tert-butyl-d9-aminomethyl)-3,5-dichlorobenzyl alcohol; Clenbuterol-d9; 4-Amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol; NAB-365Cl; Spiropent; Ventipulmin; Clenbuterol Hydrochloride; 1-(4-氨基-3,5-二氯苯基)-2-(叔丁基-d9-氨基)乙醇; 4-氨基-α-(叔丁基-d9-氨基乙基)-3,5-二氯苯甲醇; 克伦特罗-d9

Database IDs

• CAS Number: 129138-58-5; 21898-19-1
• MDL Number: MFCD01863370
• PubChem SID: 162230590
• PubChem CID: 12757028

CALCULATED PROPERTIES

• Acid pKa: 14.0623045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.854669
• LogD (pH = 7.4): 0.1435546
• Log P: 2.3343828
• Molar Refractivity: 73.3841 cm^3
• Polarizability: 28.41921 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water,
• Apperance: White to Off-White Solid
• Melting Point: 172-174°C
• Mass Shift: M+9

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 37/38-41
• Safety Statements: 26-36/37
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H302; H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (isotopic purity); ≥98.0% (HPLC); 97% (CP)
• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 286.06 by atom % calculation
• Empirical Formula (Hill Notation): C12D9H9Cl2N2O; C12H9D9Cl2N2O

DETAILS

Sigma Aldrich - 696927

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 06246

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020

Toronto Research Chemicals - C569998

Substituted phenylethanolamine with β2 sympathomimetic activity. Bronchodilator. A β-Agonist which can be used as a growth promoter in farm animals.

REFERENCES

• Tschan, M., et al.: Eur. J. Clin. Pharmacol., 15, 159 (1979)
• Pasotti, C., et al.: Int. J. Clin. Pharmacol. Biopharm., 17, 176 (1979)