1-(4-amino-3,5-dichlorophenyl)-2-[(3-methylbutyl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 157701
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: CC(C)CCNCC(c1cc(c(c(c1)Cl)N)Cl)O.Cl
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNCCC(C)C.Cl
• InChI: InChI=1S/C13H20Cl2N2O.ClH/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9;/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3;1H
• InChIKey: HEVWUZFPJCXIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-[(3-methylbutyl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-[(3-methylbutyl)amino]ethanol hydrochloride
• Synonyms: 1-(4-Amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol; Clenisopenterol hydrochloride; 4-Amino-3,5-dichloro-α-[[(1,1-dimethylbutyl)amino]methyl]benzenemethanol Hydrochloride; Clenhexerol Hydrochloride

Database IDs

• CAS Number: 37158-48-8; 157664-68-1(freebase)
• MDL Number: MFCD20264922
• PubChem SID: 162251838
• PubChem CID: 71312595

CALCULATED PROPERTIES

• Acid pKa: 14.063255
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30103576
• LogD (pH = 7.4): 0.6735192
• Log P: 2.8913412
• Molar Refractivity: 78.0007 cm^3
• Polarizability: 30.254534 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H20Cl2N2O · HCl

DETAILS

Sigma Aldrich - 35401

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

Toronto Research Chemicals - C572600

A classical β-adrenergic agonist in retina in interlaboratory study.

REFERENCES

• Horwitz, W., et al.: Anal. Chem., 54, 67 (1982)
• Gowik, P., et al.: Analyst, 125, 1103 (1982)