3-amino-2,6-dimethylphenol

• ChemBase ID: 255678
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(c(c(ccc1N)C)O)C
• Canonical SMILES: Nc1ccc(c(c1C)O)C
• InChI: InChI=1S/C8H11NO/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,9H2,1-2H3
• InChIKey: XSBKXUJEVYHSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,6-dimethylphenol
• IUPAC Traditional name: 3-amino-2,6-dimethylphenol
• Synonyms: 3-amino-2,6-dimethylphenol

Database IDs

• MDL Number: MFCD09971645
• PubChem SID: 164311588
• PubChem CID: 81477

CALCULATED PROPERTIES

• Acid pKa: 10.4330225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8325841
• LogD (pH = 7.4): 1.8667368
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.601799 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%