2-amino-1-(4-methylphenyl)ethan-1-ol

• ChemBase ID: 160132
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(ccc(c1)C(CN)O)C
• Canonical SMILES: NCC(c1ccc(cc1)C)O
• InChI: InChI=1S/C9H13NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9,11H,6,10H2,1H3
• InChIKey: JHBXVBYRGVHEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-methylphenyl)ethanol
• Synonyms: α-(Aminomethyl)-4-methyl-benzenemethanol; 2-Amino-1-(4-methylphenyl)ethanol; α-(Aminomethyl)-4-methylbenzyl Alcohol; α-(Aminomethyl)-p-methylbenzyl Alcohol; 2-Amino-1-(4-methylphenyl)ethanol

Database IDs

• CAS Number: 53360-85-3
• MDL Number: MFCD03840176
• PubChem SID: 162254267
• PubChem CID: 3519929

CALCULATED PROPERTIES

• Acid pKa: 14.159834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9568713
• LogD (pH = 7.4): -0.7522655
• Log P: 0.9821007
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 17.927032 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid
• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 0.774

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A609180

A α-substituted phenylethanolamines that binds reversibly to the octopaminergic receptor.

REFERENCES

• Hirashima, A. et al.: Comp. Biochem. Phys. C, 103C, 321 (1992).