tert-butyl[3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine hydrochloride

• ChemBase ID: 157237
• Molecular Formular: C18H30ClNO2
• Molecular Mass: 327.8893
• Monoisotopic Mass: 327.19650689
• SMILES: CC(C)(C)NCC(COc1ccccc1C1CCCC1)O.Cl
• Canonical SMILES: OC(COc1ccccc1C1CCCC1)CNC(C)(C)C.Cl
• InChI: InChI=1S/C18H29NO2.ClH/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;1H
• InChIKey: ITZWQFLTSRCDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine hydrochloride
• IUPAC Traditional name: penbutolol hydrochloride
• Synonyms: 1-tert-Butylamino-3-(2-cyclopentylphenoxy)-2-propanol hydrochloride; (±)-Penbutolol hydrochloride; 1-(2-Cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol; 1-(tert-Butylamino)-3-(o-cyclopentylphenoxy)-2-propanol; (±)-Isopenbutolol; rac Penbutolol; 1-叔丁基氨基-3-(2-环戊基苯氧基)-2-丙醇 盐酸盐; 喷布特罗 盐酸盐

Database IDs

• CAS Number: 28163-36-2
• EC Number: 248-874-4
• MDL Number: MFCD11975214
• Beilstein Number: 5183876
• PubChem SID: 162251374
• PubChem CID: 3015405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34295705
• LogD (pH = 7.4): 1.2368405
• Log P: 3.5452163
• Molar Refractivity: 86.6043 cm^3
• Polarizability: 34.45551 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.087582

PROPERTIES

Safety Information

• 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

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18H29NO2 · HCl

DETAILS

Sigma Aldrich - 32838

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

Toronto Research Chemicals - P220500

A β-adrenoceptor antagonist. Antihypertensive.

REFERENCES

• Armstrong, D., et al.: Anal. Chem., 66, 1473 (1994)
• Kato, M., et al.: J. Pharm. Biomed. Anal., 30, 1845 (1994)