4-amino-2-ethynylphenol

• ChemBase ID: 160148
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1c(c(cc(c1)N)C#C)O
• Canonical SMILES: C#Cc1cc(N)ccc1O
• InChI: InChI=1S/C8H7NO/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5,10H,9H2
• InChIKey: ADZVGKBJDDBXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-ethynylphenol
• IUPAC Traditional name: 4-amino-2-ethynylphenol
• Synonyms: 4-Amino-2-ethynylphenol

Database IDs

• PubChem SID: 162254283
• PubChem CID: 57925038

CALCULATED PROPERTIES

• Acid pKa: 9.923689
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85502213
• LogD (pH = 7.4): 0.98810583
• Log P: 0.99158984
• Molar Refractivity: 37.9116 cm^3
• Polarizability: 14.64716 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609565

4-Amino-2-ethynylphenol is a disubstituted phenol.