5-[(2-hydroxyethyl)amino]-2-methylphenol

• ChemBase ID: 294355
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: Oc1cc(NCCO)ccc1C
• Canonical SMILES: OCCNc1ccc(c(c1)O)C
• InChI: InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3
• InChIKey: YGRFRBUGAPOJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-hydroxyethyl)amino]-2-methylphenol
• IUPAC Traditional name: 5-[(2-hydroxyethyl)amino]-2-methylphenol
• Synonyms: 5-((2-Hydroxyethyl)amino)-2-methylphenol

Database IDs

• CAS Number: 55302-96-0
• PubChem SID: 180679886
• PubChem CID: 134396

CALCULATED PROPERTIES

• Acid pKa: 10.066902
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93885976
• LogD (pH = 7.4): 0.9644934
• Log P: 0.965778
• Molar Refractivity: 49.5662 cm^3
• Polarizability: 18.139933 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%