2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 157173
• 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: 2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: tulobuterol hydrochloride
• Synonyms: Tulobuterol hydrochloride; 2-tert-Butylamino-1-(2-chlorophenyl)ethanol hydrochloride; 2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol hydrochloride; 2-叔丁氨基-1-(2-氯苯基)乙醇 盐酸盐

Database IDs

• CAS Number: 56776-01-3
• MDL Number: MFCD00214398
• PubChem SID: 162251310
• PubChem CID: 5702285

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

Safety Information

• RTECS: DN8785000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H18ClNO · HCl

DETAILS

Sigma Aldrich - 53541

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC